MiMeDB: Showing metabocard for (3S)-3-Hydroxyadipyl-CoA (MMDBc0029950)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:48:02 UTC

Update Date

2022-08-31 17:37:54 UTC

Metabolite ID

MMDBc0029950

Metabolite Identification

Common Name

(3S)-3-Hydroxyadipyl-CoA

Description

(3s)-3-hydroxyadipyl-coa belongs to the class of Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08131209212D          

 64 66  0  0  0  0            999 V2000
   10.4797   13.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297   13.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   17.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   16.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7981    9.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6547   13.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0512    9.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   18.5319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5125    9.0444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5112   17.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9444    8.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4057    8.0524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5988    8.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6547   14.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6119    8.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1908    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   15.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8182    8.7669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6547   13.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3655    8.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112   18.5319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   16.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5256    7.2702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1045    7.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8582    9.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6387    8.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   17.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968   17.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   18.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   19.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534   17.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7413    7.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   15.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   14.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4560    8.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164    8.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961   11.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6711    9.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941   11.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5441   11.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7981   10.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   12.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2662    9.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9857    7.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   11.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2011    7.9268    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836   10.6944    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   11.9319    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   18.9444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   19.3569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0160    8.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8866    7.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7739    8.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   14.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2676    8.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  1  0  0  0
 16  5  1  0  0  0  0
 17  4  1  0  0  0  0
 18  9  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  1  0  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 27  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27 11  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  4  0  0  0
 29 16  2  0  0  0  0
 30  6  1  4  0  0  0
 30 25  2  0  0  0  0
 31 12  2  0  0  0  0
 31 23  1  0  0  0  0
 32 12  1  0  0  0  0
 32 24  2  0  0  0  0
 33 13  2  0  0  0  0
 33 19  1  0  0  0  0
 34 13  1  0  0  0  0
 34 24  1  0  0  0  0
 26 34  1  1  0  0  0
 14 35  1  6  0  0  0
 36 16  1  0  0  0  0
 37 17  2  0  0  0  0
 38 17  1  0  0  0  0
 39 18  2  0  0  0  0
 20 40  1  6  0  0  0
 41 22  1  0  0  0  0
 42 25  1  0  0  0  0
 50 10  1  0  0  0  0
 51 11  1  0  0  0  0
 52 15  1  0  0  0  0
 52 26  1  0  0  0  0
 21 53  1  6  0  0  0
 55 43  1  0  0  0  0
 55 44  1  0  0  0  0
 55 45  2  0  0  0  0
 55 53  1  0  0  0  0
 56 46  1  0  0  0  0
 56 47  2  0  0  0  0
 56 50  1  0  0  0  0
 56 54  1  0  0  0  0
 57 48  1  0  0  0  0
 57 49  2  0  0  0  0
 57 51  1  0  0  0  0
 57 54  1  0  0  0  0
 58  8  1  0  0  0  0
 58 18  1  0  0  0  0
 14 59  1  6  0  0  0
 15 60  1  6  0  0  0
 20 61  1  1  0  0  0
 21 62  1  1  0  0  0
 63 22  1  0  0  0  0
 26 64  1  6  0  0  0
M  END


  Mrv0541 08131209212D          

 64 66  0  0  0  0            999 V2000
   10.4797   13.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297   13.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   17.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   16.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7981    9.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6547   13.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0512    9.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   18.5319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5125    9.0444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5112   17.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9444    8.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4057    8.0524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5988    8.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6547   14.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6119    8.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1908    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   15.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8182    8.7669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6547   13.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3655    8.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112   18.5319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   16.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5256    7.2702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1045    7.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8582    9.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6387    8.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   17.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968   17.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   18.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   19.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534   17.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7413    7.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   15.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   14.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4560    8.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164    8.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961   11.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6711    9.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941   11.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5441   11.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7981   10.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   12.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2662    9.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9857    7.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   11.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2011    7.9268    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836   10.6944    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   11.9319    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   18.9444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   19.3569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0160    8.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8866    7.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7739    8.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   14.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2676    8.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  1  0  0  0
 16  5  1  0  0  0  0
 17  4  1  0  0  0  0
 18  9  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  1  0  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 27  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27 11  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  4  0  0  0
 29 16  2  0  0  0  0
 30  6  1  4  0  0  0
 30 25  2  0  0  0  0
 31 12  2  0  0  0  0
 31 23  1  0  0  0  0
 32 12  1  0  0  0  0
 32 24  2  0  0  0  0
 33 13  2  0  0  0  0
 33 19  1  0  0  0  0
 34 13  1  0  0  0  0
 34 24  1  0  0  0  0
 26 34  1  1  0  0  0
 14 35  1  6  0  0  0
 36 16  1  0  0  0  0
 37 17  2  0  0  0  0
 38 17  1  0  0  0  0
 39 18  2  0  0  0  0
 20 40  1  6  0  0  0
 41 22  1  0  0  0  0
 42 25  1  0  0  0  0
 50 10  1  0  0  0  0
 51 11  1  0  0  0  0
 52 15  1  0  0  0  0
 52 26  1  0  0  0  0
 21 53  1  6  0  0  0
 55 43  1  0  0  0  0
 55 44  1  0  0  0  0
 55 45  2  0  0  0  0
 55 53  1  0  0  0  0
 56 46  1  0  0  0  0
 56 47  2  0  0  0  0
 56 50  1  0  0  0  0
 56 54  1  0  0  0  0
 57 48  1  0  0  0  0
 57 49  2  0  0  0  0
 57 51  1  0  0  0  0
 57 54  1  0  0  0  0
 58  8  1  0  0  0  0
 58 18  1  0  0  0  0
 14 59  1  6  0  0  0
 15 60  1  6  0  0  0
 20 61  1  1  0  0  0
 21 62  1  1  0  0  0
 63 22  1  0  0  0  0
 26 64  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029950

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(CCC(O)=O)CC(=O)SCCN=C(O)CCN=C(O)C([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,15+,20+,21+,22?,26+/m0/s1

> <INCHI_KEY>
OTEACGAEDCIMBS-PXUUTJOASA-N

> <FORMULA>
C27H44N7O20P3S

> <MOLECULAR_WEIGHT>
911.659

> <EXACT_MASS>
911.157467109

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
81.2564952557216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-6-({2-[(3-{[4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-4.8050209199097

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8823678628792213

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8204598129704639

> <JCHEM_PKA_STRONGEST_BASIC>
4.8436685269520865

> <JCHEM_POLAR_SURFACE_AREA>
428.1400000000001

> <JCHEM_REFRACTIVITY>
194.86220000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-hydroxyadipyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   56  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   58  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   59  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   27                                                            
CONECT    2   27                                                            
CONECT    3    4   14                                                       
CONECT    4    3   17                                                       
CONECT    5    6   16                                                       
CONECT    6    5   30                                                       
CONECT    7    8   29                                                       
CONECT    8    7   58                                                       
CONECT    9   14   18                                                       
CONECT   10   15   50                                                       
CONECT   11   27   51                                                       
CONECT   12   31   32                                                       
CONECT   13   33   34                                                       
CONECT   14    3    9   35   59                                             
CONECT   15   10   21   52   60                                             
CONECT   16    5   29   36                                                  
CONECT   17    4   37   38                                                  
CONECT   18    9   39   58                                                  
CONECT   19   23   24   33                                                  
CONECT   20   21   26   40   61                                             
CONECT   21   15   20   53   62                                             
CONECT   22   25   27   41   63                                             
CONECT   23   19   28   31                                                  
CONECT   24   19   32   34                                                  
CONECT   25   22   30   42                                                  
CONECT   26   20   34   52   64                                             
CONECT   27    1    2   11   22                                             
CONECT   28   23                                                            
CONECT   29    7   16                                                       
CONECT   30    6   25                                                       
CONECT   31   12   23                                                       
CONECT   32   12   24                                                       
CONECT   33   13   19                                                       
CONECT   34   13   24   26                                                  
CONECT   35   14                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   20                                                            
CONECT   41   22                                                            
CONECT   42   25                                                            
CONECT   43   55                                                            
CONECT   44   55                                                            
CONECT   45   55                                                            
CONECT   46   56                                                            
CONECT   47   56                                                            
CONECT   48   57                                                            
CONECT   49   57                                                            
CONECT   50   10   56                                                       
CONECT   51   11   57                                                       
CONECT   52   15   26                                                       
CONECT   53   21   55                                                       
CONECT   54   56   57                                                       
CONECT   55   43   44   45   53                                             
CONECT   56   46   47   50   54                                             
CONECT   57   48   49   51   54                                             
CONECT   58    8   18                                                       
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   26                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₄₄N₇O₂₀P₃S

Average Mass

911.659

Monoisotopic Mass

911.157467109

IUPAC Name

(4S)-6-({2-[(3-{[4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoic acid

Traditional Name

(3S)-3-hydroxyadipyl-coa

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CCC(O)=O)CC(=O)SCCN=C(O)CCN=C(O)C([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,15+,20+,21+,22?,26+/m0/s1

InChI Key

OTEACGAEDCIMBS-PXUUTJOASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

(S)-3-hydroxyacyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
Imidazopyrimidine
Purine
Medium-chain hydroxy acid
Medium-chain fatty acid
Aminopyrimidine
Hydroxy fatty acid
Monoalkyl phosphate
Thia fatty acid
Monosaccharide
N-acyl-amine
Pyrimidine
N-substituted imidazole
Alkyl phosphate
Organic phosphoric acid derivative
Fatty amide
Fatty acid
Phosphoric acid ester
Imidolactam
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Azole
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carbothioic s-ester
Carboxamide group
Secondary alcohol
Thiocarboxylic acid ester
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic nitrogen compound
Primary amine
Organosulfur compound
Carbonyl group
Organooxygen compound
Organic oxide
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

polyol (CHEBI:34002 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.53 g/L	ALOGPS
logP	-0.6	ALOGPS
logP	-4.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.84	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	428.14 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	194.86 m³·mol⁻¹	ChemAxon
Polarizability	81.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-0891000250-95ee831c392fd0e68f20	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0971100000-0cadf845dd290ebf5179	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2950000000-7709eb6393c101778ef8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0563-3911030342-c89e5aeeea16cfa04985	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3910120010-0539537acd3c7a9cb785	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-4dceb9b2f8705d7c11fe	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	739.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	650.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	214.0
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	387.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	383.0
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	200.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	719.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1006.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	376.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	159.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	495.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	182.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	74.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	699.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	674.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	78.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	332.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	714.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	661.1

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Benzoate degradation II		Escherichia coli Pseudomonas aeruginosa Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Mycobacterium marinum M Pseudomonas aeruginosa PA7 Acinetobacter sp. ADP1 Actinobacillus succinogenes 130Z Escherichia coli CFT073 Myxococcus xanthus DK 1622 Ochrobactrum anthropi Bacillus subtilis Pseudomonas stutzeri Mycobacterium tuberculosis Klebsiella pneumoniae Bacillus cereus Pseudomonas fluorescens Pf-5 Streptomyces griseus subsp. griseus NBRC 13350 Mycobacterium tuberculosis CDC1551 Bacillus amyloliquefaciens Streptococcus pneumoniae Roseburia intestinalis L1-82 Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Helicobacter pylori Staphylococcus aureus Haemophilus influenzae Haemophilus influenzae Rd KW20 Clostridium sporogenes Rhodospirillum rubrum ATCC 11170 Lactobacillus fermentum IFO 3956 Streptococcus pneumoniae TIGR4 Aromatoleum aromaticum EbN1 Saccharopolyspora erythraea NRRL 2338 Streptomyces avermitilis MA-4680 Shewanella denitrificans OS217 Acidaminococcus fermentans DSM 20731 Acidaminococcus intestini RyC-MR95 Acinetobacter baumannii Akkermansia muciniphila ATCC BAA-835 Anaerococcus prevotii DSM 20548 Anaerostipes caccae Anaerostipes hadrus Arcobacter butzleri RM4018 Bacillus cereus AH187 (F4810/72) Bacillus halodurans C-125 Alkalihalobacillus pseudofirmus OF4 Bacillus timonensis 10403023 Bacteroides caccae Bacteroides cellulosilyticus Bacteroides eggerthii Bacteroides fragilis Bacteroides fragilis 638R Bacteroides fragilis YCH46 Bacteroides ovatus Bacteroides stercoris Bacteroides stercoris ATCC 43183 Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron VPI-5482 Bacteroides vulgatus Bacteroides xylanisolvens XB1A Bifidobacterium Bifidum Bifidobacterium adolescentis Bifidobacterium adolescentis ATCC 15703 Bifidobacterium animalis subsp. lactis Bifidobacterium bifidum BGN4 Bifidobacterium bifidum PRL2010 Bifidobacterium longum Bifidobacterium longum DJO10A Bifidobacterium longum NCC2705 Bifidobacterium longum subsp. longum JDM301 Bifidobacterium mongoliense DSM 21395 Bifidobacterium thermophilum RBL67 Blautia obeum A2-162 Brevibacillus brevis NBRC 100599 Campylobacter fetus subsp. fetus 82-40 Campylobacter hominis ATCC BAA-381 Clostridium beijerinckii NCIMB 8052 Clostridium botulinum Clostridium saccharolyticum Clostridium sticklandii Coprococcus catus GD/7 Dorea formicigenerans ATCC 27755 Dysgonomonas gadei ATCC BAA-286 Eggerthella lenta DSM 2243 Enterococcus faecalis Enterococcus hirae ATCC 9790 Eubacterium eligens ATCC 27750 Eubacterium rectale ATCC 33656 Eubacterium siraeum 70/3 Fusobacterium nucleatum subsp. nucleatum ATCC 25586 Geobacter metallireducens Gordonibacter pamelaeae 7-10-1-b Haemophilus parainfluenzae T3T1 Limosilactobacillus fermentum Lactobacillus reuteri Megamonas hypermegale Methanobrevibacter smithii Methanobrevibacter smithii ATCC 35061 Methylobacterium nodulans Ochrobactrum anthropi ATCC 49188 Ochrobactrum intermedium LMG 3301 Odoribacter splanchnicus DSM 20712 Parabacteroides distasonis Parabacteroides distasonis ATCC 8503 Parabacteroides goldsteinii dnLKV18 Porphyromonas asaccharolytica DSM 20707 Porphyromonas endodontalis ATCC 35406 Prevotella ruminicola 23 Roseburia hominis A2-183 Ruminococcus bicirculans Ruminococcus champanellensis 18P13 = JCM 17042 Ruminococcus torques L2-14 Streptococcus salivarius lactobacillus jensenii lactobacillus vaginalis Pelobacter carbinolicus Campylobacter concisus Campylobacter curvus Campylobacter rectus Campylobacter showae Thermus thermophilus Comamonas testosteroni Burkholderia cepacia Pseudomonas fluorescens Pseudomonas mendocina Pseudomonas putida Pseudomonas syringae Xanthomonas campestris Bradyrhizobium japonicum Mesorhizobium loti Sinorhizobium meliloti Methylococcus capsulatus Moraxella catarrhalis Neisseria flavescens Neisseria gonorrhoeae Neisseria mucosa Acidiphilium cryptum Chromobacterium violaceum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Vibrio cholerae Vibrio vulnificus Bacteroides uniformis Fusobacterium ulcerans Syntrophomonas wolfei Desulfovibrio salexigens Acidithiobacillus ferrooxidans Cytophaga hutchinsonii Capnocytophaga ochracea Capnocytophaga sputigena Rhodopseudomonas palustris Chlorobium phaeobacteroides Ruminococcus albus Staphylococcus epidermidis Deinococcus radiodurans Streptococcus gordonii Streptococcus oralis Streptococcus sanguinis Streptococcus mutans Streptococcus agalactiae Streptococcus pyogenes Streptococcus dysgalactiae Streptococcus equinus Streptococcus equi Streptococcus uberis Enterococcus gallinarum Bacillus licheniformis Priestia megaterium Bacillus mycoides Bacillus pumilus Bacillus thuringiensis Clostridium butyricum Moorella thermoacetica Clostridium kluyveri Clostridium novyi Weissella confusa Lactobacillus coryniformis Listeria monocytogenes Actinomyces viscosus Bifidobacterium angulatum Cellulomonas flavigena Corynebacterium diphtheriae Corynebacterium glutamicum Mycobacterium avium Desulfobacterium autotrophicum Methanosphaera stadtmanae Xylella fastidiosa Roseobacter denitrificans Bifidobacterium pseudocatenulatum Staphylococcus lugdunensis Acidothermus cellulolyticus Campylobacter upsaliensis Neisseria subflava Staphylococcus saprophyticus Pelobacter propionicus Enterococcus avium Eubacterium brachy Thiobacillus denitrificans Helicobacter bilis Enterococcus casseliflavus Eubacterium eligens Eubacterium ramulus Eubacterium ventriosum Sulfurimonas denitrificans Veillonella atypica Veillonella dispar Stenotrophomonas maltophilia Actinosynnema mirum Enterococcus cecorum Streptococcus cristatus Brachyspira pilosicoli Acidimicrobium ferrooxidans Desulfotomaculum reducens Burkholderia vietnamiensis Holdemania filiformis Sodalis glossinidius Enterobacter cancerogenus Streptococcus constellatus Bifidobacterium gallicum Bacillus clausii Bacillus pseudofirmus Methanobrevibacter ruminantium Clostridium methylpentosum Bacillus selenitireducens Achromobacter xylosoxidans Burkholderia multivorans Dorea longicatena Burkholderia cenocepacia Actinomyces urogenitalis Methylibium petroleiphilum Pelotomaculum thermopropionicum Syntrophobacter fumaroxidans Citrobacter youngae Streptococcus lutetiensis Burkholderia ambifaria Ignicoccus hospitalis Prevotella copri Ilyobacter polytropus Marvinbryantia formatexigens Anaerotruncus colihominis Alicycliphilus denitrificans Desulfovibrio magneticus Shewanella denitrificans Methylocella silvestris Bacteroides massiliensis Escherichia albertii Subdoligranulum variabile Geobacter bemidjiensis Lactobacillus gastricus Lactobacillus antri Streptococcus pseudopneumoniae Bacteroides nordii Bacteroides plebeius Phocaeicola coprocola Bacteroides pyogenes Geobacter lovleyi Streptococcus gallolyticus Syntrophus aciditrophicus Bacteroides intestinalis Bacteroides salanitronis Coprococcus comes Actinomyces oris Bacteroides fluxus Bacteroides oleiciplenus Bacteroides faecis Agrobacterium tumefaciens Bacteroides helcogenes Bacteroides xylanisolvens Bifidobacterium animalis Bifidobacterium breve Bifidobacterium catenulatum Campylobacter coli Campylobacter hominis Campylobacter jejuni Clostridium beijerinckii Dorea formicigenerans Dysgonomonas gadei Enterococcus hirae Haemophilus parainfluenzae Klebsiella variicola Lactobacillus ruminis Lactococcus lactis Odoribacter splanchnicus Parabacteroides goldsteinii Porphyromonas asaccharolytica Prevotella ruminicola Streptococcus mitis Streptococcus parasanguinis Streptococcus suis Streptococcus thermophiles Veillonella parvula Rothia dentocariosa Rothia mucilaginosa Actinomyces graevenitzii Barnesiella intestinihominis Achromobacter xylosoxidans A8 Acinetobacter baumannii SDF Acinetobacter baumannii ACICU Acinetobacter baumannii AB0057 Acinetobacter baumannii AB307-0294 Actinobacillus pleuropneumoniae serovar 5b str. L20 Actinobacillus pleuropneumoniae serovar 3 str. JL03 Actinobacillus pleuropneumoniae serovar 7 str. AP76 Aeromonas hydrophila subsp. hydrophila ATCC 7966 Agrobacterium tumefaciens str. C58 Arcanobacterium haemolyticum DSM 20595 Bacillus cereus ATCC 10987 Bacillus megaterium QM B1551 Bacillus thuringiensis serovar konkukian str. 97-27 Bacillus licheniformis ATCC 14580 Bacillus clausii KSM-K16 Bacillus amyloliquefaciens FZB42 Bacillus pumilus SAFR-032 Bacillus cereus B4264 Bacillus cereus AH820 Bacillus cereus G9842 Bacillus cereus Q1 Priestia megaterium DSM 319 Bacillus subtilis subsp. spizizenii str. W23 Bacillus amyloliquefaciens DSM 7 Bartonella quintana str. Toulouse Bifidobacterium animalis subsp. lactis AD011 Bradyrhizobium japonicum USDA 110 Campylobacter jejuni subsp. jejuni 81-176 Campylobacter jejuni subsp. doylei 269.97 Campylobacter curvus 525.92 Campylobacter concisus 13826 Capnocytophaga ochracea DSM 7271 Citrobacter koseri ATCC BAA-895 Clostridium botulinum A str. Hall Clostridium botulinum B1 str. Okra Clostridium botulinum A2 str. Kyoto Clostridium botulinum Ba4 str. 657 Clostridium sticklandii DSM 519 Clostridium sp. SY8519 Corynebacterium aurimucosum ATCC 700975 Corynebacterium kroppenstedtii DSM 44385 Cronobacter sakazakii ATCC BAA-894 Cryptobacterium curtum DSM 15641 Delftia acidovorans SPH-1 Dyadobacter fermentans DSM 18053 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Haemophilus influenzae 86-028NP Helicobacter pylori G27 Helicobacter pylori P12 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Kocuria rhizophila DC2201 Kytococcus sedentarius DSM 20547 Lactobacillus salivarius UCC118 Lactobacillus brevis ATCC 367 Lactobacillus reuteri DSM 20016 Lactobacillus reuteri SD2112 Lactococcus lactis subsp. lactis Il1403 Lactococcus lactis subsp. cremoris SK11 Lactococcus lactis subsp. cremoris MG1363 Laribacter hongkongensis HLHK9 Lysinibacillus sphaericus C3-41 Mesorhizobium loti MAFF303099 Methanobrevibacter ruminantium M1 Methanosphaera stadtmanae DSM 3091 Methylobacterium radiotolerans JCM 2831 Methylobacterium populi BJ001 Micrococcus luteus NCTC 2665 Mobiluncus curtisii ATCC 43063 Mycobacterium avium subsp. paratuberculosis K-10 Mycobacterium avium 104 Neisseria gonorrhoeae FA 1090 Neisseria meningitidis MC58 Neisseria meningitidis Z2491 Neisseria meningitidis FAM18 Neisseria gonorrhoeae NCCP11945 Escherichia coli 042 Acinetobacter calcoaceticus PHEA-2 Edwardsiella tarda FL6-60 Bifidobacterium animalis subsp. lactis CNCM I-2494 Propionibacterium freudenreichii subsp. shermanii CIRM-BIA1 Proteus mirabilis HI4320 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Rhizobium leguminosarum bv. viciae 3841 Rhizobium leguminosarum bv. trifolii WSM2304 Rhodococcus erythropolis PR4 Rothia mucilaginosa DY-18 Rothia dentocariosa ATCC 17931 Ruminococcus albus 7 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Spirosoma linguale DSM 74 Staphylococcus aureus subsp. aureus Mu50 Staphylococcus aureus subsp. aureus COL Staphylococcus aureus subsp. aureus MRSA252 Staphylococcus epidermidis RP62A Staphylococcus epidermidis ATCC 12228 Staphylococcus haemolyticus JCSC1435 Staphylococcus saprophyticus subsp. saprophyticus ATCC 15305 Staphylococcus aureus subsp. aureus NCTC 8325 Stenotrophomonas maltophilia K279a Stenotrophomonas maltophilia R551-3 Streptococcus agalactiae 2603V/R Streptococcus mutans UA159 Streptococcus agalactiae NEM316 Streptococcus thermophilus LMG 18311 Streptococcus pyogenes MGAS9429 Streptococcus pneumoniae D39 Streptococcus sanguinis SK36 Streptococcus gordonii str. Challis substr. CH1 Streptococcus pneumoniae Hungary19A-6 Streptococcus pyogenes NZ131 Streptococcus uberis 0140J Streptococcus pneumoniae JJA Streptococcus equi subsp. equi 4047 Sulfolobus solfataricus P2 Vibrio parahaemolyticus RIMD 2210633 Wolinella succinogenes DSM 1740 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Aquifex aeolicus Bacteroides cellulosilyticus DSM 14838 Bacteroides eggerthii 1_2_48FAA Bacteroides fluxus YIT 12057 Bacteroides graminisolvens Bacteroides graminisolvens DSM 19988 = JCM 15093 Bacteroides intestinalis DSM 17393 Bacteroides nordii CL02T12C05 Bacteroides oleiciplenus YIT 12058 Bacteroides ovatus ATCC 8483 Bacteroides pyogenes DSM 20611 = JCM 6294 Bacteroides uniformis ATCC 8492 Bacteroides xylanisolvens SD CC 1b Bacteroides sp. 1_1_14 Bacteroides sp. 1_1_30 Bacteroides sp. 2_1_22 Bacteroides sp. 2_2_4 Bacteroides sp. D2 Bacteroides sp. D20 Bacteroides sp. D22 Barnesiella intestinihominis YIT 11860 Butyricimonas virosa Odoribacter laneus YIT 12061 Porphyromonas endodontalis Porphyromonas uenonis 60-3 Paraprevotella clara YIT 11840 Paraprevotella xylaniphila YIT 11841 Prevotella bivia DSM 20514 Prevotella buccae ATCC 33574 Prevotella denticola Prevotella disiens FB035-09AN Prevotella loescheii DSM 19665 = JCM 12249 = ATCC 15930 Prevotella oralis ATCC 33269 Prevotella pallens ATCC 700821 Prevotella salivae DSM 15606 Prevotella shahii DSM 15611 = JCM 12083 Prevotella timonensis CRIS 5C-B1 Alistipes indistinctus YIT 12060 Parabacteroides johnsonii DSM 18315 Parabacteroides sp. D13 Tannerella forsythia Bacteroides coprophilus DSM 18228 = JCM 13818 Bacteroides dorei DSM 17855 Spirosoma linguale Chlorobium limicola Fusobacterium nucleatum subsp. vincentii 4_1_13 Bartonella quintana Beijerinckia indica Bradyrhizobium elkanii Methylobacterium mesophilicum Methylobacterium mesophilicum SR1.6/6 Rhizobium etli Azorhizobium caulinodans Xanthobacter autotrophicus Alcaligenes faecalis Burkholderia cepacia GG4 Lautropia mirabilis Lautropia mirabilis ATCC 51599 Parasutterella excrementihominis YIT 11859 Sutterella parvirubra Sutterella parvirubra YIT 11816 Laribacter hongkongensis Neisseria cinerea ATCC 14685 Neisseria elongata Neisseria elongata subsp. glycolytica ATCC 29315 Neisseria macacae Neisseria macacae ATCC 33926 Neisseria meningitidis Neisseria mucosa ATCC 25996 Neisseria subflava NJ9703 Nitrosospira multiformis Methyloversatilis universalis Methyloversatilis universalis FAM5 Desulfococcus oleovorans Bilophila wadsworthia 3_1_6 Arcobacter butzleri Campylobacter hyointestinalis Campylobacter rectus RM3267 Campylobacter showae CSUNSWCD Campylobacter upsaliensis JV21 Helicobacter bilis ATCC 43879 Aeromonas caviae Aeromonas media Aeromonas veronii Succinatimonas hippei Succinatimonas hippei YIT 12066 Succinivibrio dextrinosolvens Allochromatium vinosum Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Tatumella ptyseos Tatumella ptyseos ATCC 33301 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia rustigianii DSM 4541 Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Plesiomonas shigelloides 302-73 Legionella pneumophila Actinobacillus pleuropneumoniae Aggregatibacter aphrophilus Haemophilus haemolyticus Haemophilus sputorum Acinetobacter pittii Acinetobacter haemolyticus Acinetobacter johnsonii Acinetobacter johnsonii SH046 Acinetobacter junii SH205 Francisella tularensis Grimontia hollisae CIP 101886 Vibrio fluvialis Vibrio fluvialis PG41 Vibrio parahaemolyticus Vibrio mimicus Brachyspira pilosicoli B2904 Leptospira interrogans Treponema denticola Actinomyces graevenitzii C83 Actinomyces naeslundii Actinomyces naeslundii str. Howell 279 Actinomyces urogenitalis DSM 15434 Actinomyces viscosus C505 Mobiluncus curtisii Trueperella pyogenes Bifidobacterium stercoris JCM 15918 Bifidobacterium angulatum DSM 20098 = JCM 7096 Bifidobacterium boum Bifidobacterium catenulatum DSM 16992 = JCM 1194 = LMG 11043 Bifidobacterium gallicum DSM 20093 = LMG 11596 Bifidobacterium longum subsp. infantis CCUG 52486 Bifidobacterium mongoliense Bifidobacterium pseudocatenulatum DSM 20438 = JCM 1200 = LMG 10505 Bifidobacterium thermacidophilum Bifidobacterium thermophilum Scardovia inopinata F0304 Corynebacterium amycolatum Corynebacterium aurimucosum Corynebacterium durum Corynebacterium durum F0235 Corynebacterium tuberculostearicum Corynebacterium tuberculostearicum SK141 Gordonia terrae C-6 Rhodococcus erythropolis Brevibacterium casei Brevibacterium casei S18 Brevibacterium linens Microbacterium oleivorans Kocuria palustris PEL Rothia aeria F0474 Cellulosimicrobium cellulans Propionibacterium Streptomyces avermitilis Thermomonospora curvata Olsenella profusa F0195 Collinsella intestinalis DSM 13280 Collinsella tanakaei YIT 12063 Cryptobacterium curtum Slackia exigua ATCC 700122 Slackia piriformis YIT 12062 Bacillus altitudinis Bacillus infantis NRRL B-14911 Bacillus firmus DS1 Lysinibacillus sphaericus Listeria grayi Listeria grayi DSM 20601 Listeria monocytogenes 10403S Aneurinibacillus aneurinilyticus Aneurinibacillus aneurinilyticus ATCC 12856 Paenibacillus lactis 154 Exiguobacterium aurantiacum Enterococcus caccae ATCC BAA-1240 Enterococcus casseliflavus ATCC 12755 Enterococcus cecorum DSM 20682 = ATCC 43198 Enterococcus dispar ATCC 51266 Enterococcus phoeniculicola ATCC BAA-412 Lactobacillus hilgardii DSM 20176 = ATCC 8290 Lactobacillus ruminis ATCC 25644 Lactobacillus salivarius DSM 20555 = ATCC 11741 Lactobacillus antri DSM 16041 Lactobacillus mucosae LM1 Lactobacillus vaginalis DSM 5837 = ATCC 49540 Lactobacillus reuteri CF48-3A Lactobacillus reuteri MM4-1A Lactobacillus coryniformis subsp. coryniformis CECT 5711 Leuconostoc mesenteroides subsp. cremoris ATCC 19254 Oenococcus oeni Weissella cibaria Weissella paramesenteroides Weissella paramesenteroides ATCC 33313 Lactococcus garvieae Streptococcus constellatus subsp. pharyngis SK1060 = CCUG 46377 Streptococcus australis ATCC 700641 Streptococcus equi subsp. zooepidemicus H70 Streptococcus equi subsp. zooepidemicus MGCS10565 Streptococcus lutetiensis 033 Streptococcus vestibularis F0396 Butyricicoccus pullicaecorum Butyricicoccus pullicaecorum 1.2 Clostridium butyricum E4 str. BoNT E BL5262 Anaerofustis stercorihominis Anaerofustis stercorihominis DSM 17244 Eubacterium ramulus ATCC 29099 Eubacterium ventriosum ATCC 27560 [Eubacterium] cellulosolvens 6 Pseudoramibacter alactolyticus ATCC 23263 Anaerostipes caccae DSM 14662 Blautia wexlerae Coprococcus comes ATCC 27758 Dorea longicatena DSM 13814 [Clostridium] bolteae ATCC BAA-613 Clostridium citroniae WAL-17108 [Clostridium] hylemonae DSM 15053 [Clostridium] symbiosum WAL-14163 Lachnospira multipara Roseburia inulinivorans DSM 16841 Peptostreptococcus stomatis DSM 17678 Anaerotruncus colihominis DSM 17241 Flavonifractor plautii ATCC 29863 Pseudoflavonifractor capillosus ATCC 29799 Ruminococcus callidus ATCC 27760 Ruminococcus champanellensis Subdoligranulum variabile DSM 15176 [Clostridium] leptum DSM 753 [Eubacterium] siraeum DSM 15702 [Bacteroides] pectinophilus ATCC 43243 Mogibacterium timidum Mogibacterium timidum ATCC 33093 Eubacterium brachy ATCC 33089 Eubacterium saphenum ATCC 49989 Bulleidia extructa Bulleidia extructa W1219 Eggerthia catenaformis OT 569 = DSM 20559 [Clostridium] innocuum 2959 Holdemania filiformis DSM 12042 Kandleria vitulina Kandleria vitulina DSM 20405 Acidaminococcus intestini Dialister invisus DSM 15470 Dialister succinatiphilus Dialister succinatiphilus YIT 11850 Megasphaera elsdenii Veillonella atypica ACS-049-V-Sch6 Veillonella dispar ATCC 17748 Anaerococcus hydrogenalis DSM 7454 Anaerococcus vaginalis ATCC 51170 Peptoniphilus harei ACS-146-V-Sch2b Halococcus morrhuae DSM 1307 Halococcus morrhuae Streptomyces coelicolor A3(2) Bordetella pertussis Tohama I Bordetella parapertussis 12822 Ralstonia eutropha H16 Xanthomonas campestris pv. campestris str. ATCC 33913 Xanthomonas campestris pv. campestris str. B100 Xanthomonas campestris pv. campestris str. 8004 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Corynebacterium glutamicum ATCC 13032 Clostridioides difficile 630 Clostridioides difficile NAP08 Shewanella frigidimarina NCIMB 400 Bacillus cytotoxicus NVH 391-98 Bifidobacterium longum subsp. infantis Bifidobacterium longum subsp. longum Eggerthella sp. YY7918 Lactobacillus ruminis ATCC 27782 Streptococcus mitis B6 Streptococcus parasanguinis ATCC 15912 Streptococcus parasanguinis FW213 Streptococcus pasteurianus ATCC 43144 Streptococcus suis GZ1 Acidimicrobium ferrooxidans DSM 10331 Acidothermus cellulolyticus 11B Alicyclobacillus acidocaldarius subsp. acidocaldarius DSM 446 Amycolatopsis mediterranei U32 Anoxybacillus flavithermus WK1 Arthrobacter sp. FB24 Arthrobacter aurescens TC1 Arthrobacter chlorophenolicus A6 Bacillus selenitireducens MLS10 Beutenbergia cavernae DSM 12333 Bifidobacterium dentium Bd1 Butyrivibrio proteoclasticus B316 Carboxydothermus hydrogenoformans Z-2901 Catenulispora acidiphila DSM 44928 Cellulomonas flavigena DSM 20109 Clavibacter michiganensis subsp. michiganensis NCPPB 382 Clostridium novyi NT Clostridium thermocellum ATCC 27405 Clostridium kluyveri DSM 555 Clostridium kluyveri NBRC 12016 Clostridium cellulolyticum H10 Conexibacter woesei DSM 14684 Corynebacterium jeikeium K411 Corynebacterium glutamicum R Corynebacterium urealyticum DSM 7109 Corynebacterium resistens DSM 45100 Deinococcus radiodurans R1 Deinococcus geothermalis DSM 11300 Deinococcus proteolyticus MRP Desulfotomaculum reducens MI-1 Exiguobacterium sibiricum 255-15 Exiguobacterium sp. AT1b Frankia alni ACN14a Frankia sp. EuI1c Geobacillus kaustophilus HTA426 Geobacillus thermodenitrificans NG80-2 Gordonia bronchialis DSM 43247 Intrasporangium calvum DSM 43043 Jonesia denitrificans DSM 20603 Kineococcus radiotolerans SRS30216 Kribbella flavida DSM 17836 Listeria innocua Clip11262 Listeria welshimeri serovar 6b str. SLCC5334 Macrococcus caseolyticus JCSC5402 Meiothermus ruber DSM 1279 Mycobacterium leprae TN Mycobacterium bovis AF2122/97 Mycobacterium ulcerans Agy99 Mycobacterium vanbaalenii PYR-1 Mycobacterium bovis BCG str. Pasteur 1173P2 Mycobacterium tuberculosis H37Ra Mycobacterium abscessus ATCC 19977 Mycobacterium leprae Br4923 Mycobacterium sp. Spyr1 Mycobacterium sp. JDM601 Mycobacterium canettii CIPT 140010059 Nakamurella multipartita DSM 44233 Nocardia farcinica IFM 10152 Nocardioides sp. JS614 Corynebacterium diphtheriae NCTC 13129 Oceanobacillus iheyensis HTE831 Bacillus tusciae DSM 2912 Thermobaculum terrenum ATCC BAA-798 Oenococcus oeni PSU-1 Pelotomaculum thermopropionicum SI Pseudonocardia dioxanivorans CB1190 Renibacterium salmoninarum ATCC 33209 Rhodococcus opacus B4 Rhodococcus jostii RHA1 Rhodococcus equi 103S Rubrobacter xylanophilus DSM 9941 Saccharomonospora viridis DSM 43017 Salinispora tropica CNB-440 Sanguibacter keddieii DSM 10542 Slackia heliotrinireducens DSM 20476 Sphaerobacter thermophilus DSM 20745 Stackebrandtia nassauensis DSM 44728 Staphylococcus carnosus subsp. carnosus TM300 Streptococcus equi subsp. zooepidemicus Streptococcus suis BM407 Streptococcus gallolyticus UCN34 Streptomyces scabiei 87.22 Streptomyces violaceusniger Tu 4113 Streptosporangium roseum DSM 43021 Symbiobacterium thermophilum IAM 14863 Thermoanaerobacterium thermosaccharolyticum DSM 571 Thermobispora bispora DSM 43833 Thermomonospora curvata DSM 43183 Tsukamurella paurometabola DSM 20162 Xylanimonas cellulosilytica DSM 15894 Aspergillus nomiae NRRL 13137 Aspergillus novofumigatus Aspergillus novofumigatus IBT 16806 Aspergillus parasiticus SU-1 Aspergillus phoenicis Aspergillus ruber Aspergillus sclerotioniger Aspergillus glaucus Aspergillus aculeatus ATCC 16872 Aspergillus leporis Aspergillus niger ATCC 1015 Aspergillus oryzae RIB40 Aspergillus terreus NIH2624 Aspergillus wentii Aspergillus clavatus NRRL 1 Aspergillus fischeri NRRL 181 Aspergillus fumigatus A1163 Aspergillus fumigatus Af293 Aspergillus calidoustus Aspergillus nidulans FGSC A4 Aspergillus taichungensis Aspergillus tamarii Aspergillus thermomutatus Aspergillus tubingensis Aspergillus ustus Aspergillus violaceofuscus Aspergillus viridinutans Penicillium brasilianum Penicillium brevicompactum Penicillium canescens Penicillium chermesinum Penicillium citrinum Penicillium concentricum Penicillium daleae Penicillium decumbens Penicillium griseofulvum Penicillium hordei Penicillium italicum Penicillium nalgiovense Penicillium oxalicum Penicillium polonicum Penicillium roqueforti FM164 Penicillium solitum Penicillium steckii Penicillium thymicola Penicillium vulpinum Verticillium alfalfae VaMs.102 Trichoderma arundinaceum Trichoderma asperellum Trichoderma atroviride IMI 206040 Trichoderma citrinoviride Trichoderma harzianum Trichoderma longibrachiatum Trichoderma parareesei Trichoderma reesei QM6a Trichoderma virens Trichoderma virens Gv29-8 Fusarium acutatum Fusarium fujikuroi IMI 58289 Fusarium mangiferae Fusarium nygamai Fusarium proliferatum ET1 Fusarium subglutinans Fusarium verticillioides 7600 Fusarium heterosporum Fusarium equiseti Fusarium oxysporum Fo5176 Fusarium oxysporum f. sp. lycopersici 4287 Fusarium austroamericanum Fusarium graminearum PH-1 Fusarium poae Fusarium pseudograminearum CS3096 Fusarium sporotrichioides Fusarium vanettenii Fusarium vanettenii 77-13-4 Fusarium tricinctum Paraburkholderia graminis C4D1M Schaalia cardiffensis F0333 Schaalia odontolytica ATCC 17982 Schaalia turicensis ACS-279-V-Col4 Mycolicibacterium fortuitum subsp. fortuitum DSM 46621 = ATCC 6841 Rhodococcus hoagii ATCC 33707 Acidipropionibacterium acidipropionici ATCC 4875 Cutibacterium granulosum DSM 20700 Leuconostoc mesenteroides subsp. cremoris Anaerobutyricum hallii DSM 3353 Absiella dolichum DSM 3991 Holdemanella biformis DSM 3989 Bacteroides helcogenes P 36-108 Bacteroides salanitronis DSM 18170 Klebsiella aerogenes KCTC 2190 Treponema succinifaciens DSM 2489 Halanaerobium hydrogeniformans Acaryochloris marina MBIC11017 Acidiphilium cryptum JF-5 Acidiphilium multivorum AIU301 Acidithiobacillus ferrooxidans ATCC 23270 Acidobacterium capsulatum ATCC 51196 Acidovorax citrulli AAC00-1 Acidovorax sp. JS42 Acidovorax ebreus TPSY Aeromonas salmonicida subsp. salmonicida A449 Agrobacterium vitis S4 Agrobacterium radiobacter K84 Rhodoferax ferrireducens T118 Alcanivorax borkumensis SK2 Alicycliphilus denitrificans K601 Vibrio fischeri MJ11 Aliivibrio salmonicida LFI1238 Alkalilimnicola ehrlichii MLHE-1 Anabaena variabilis ATCC 29413 Anaeromyxobacter dehalogenans 2CP-C Anaeromyxobacter sp. Fw109-5 Anaeromyxobacter sp. K Anaeromyxobacter dehalogenans 2CP-1 Aquifex aeolicus VF5 Arcobacter nitrofigilis DSM 7299 Azorhizobium caulinodans ORS 571 Azotobacter vinelandii DJ Bartonella bacilliformis KC583 Bartonella tribocorum CIP 105476 Bartonella grahamii as4aup Mannheimia succiniciproducens MBEL55E Beijerinckia indica subsp. indica ATCC 9039 Bordetella petrii DSM 12804 Bordetella avium 197N Brachyspira hyodysenteriae WA1 Brachyspira murdochii DSM 12563 Brachyspira pilosicoli 95/1000 Bradyrhizobium sp. ORS278 Bradyrhizobium sp. BTAi1 Brucella melitensis bv. 1 str. 16M Brucella abortus bv. 1 str. 9-941 Brucella ovis ATCC 25840 Brucella canis ATCC 23365 Brucella suis ATCC 23445 Brucella abortus S19 Brucella melitensis ATCC 23457 Brucella microti CCM 4915 Burkholderia mallei ATCC 23344 Burkholderia pseudomallei 1710b Burkholderia sp. 383 Burkholderia xenovorans LB400 Burkholderia ambifaria AMMD Burkholderia mallei NCTC 10229 Burkholderia pseudomallei 1106a Burkholderia vietnamiensis G4 Burkholderia cenocepacia MC0-3 Burkholderia ambifaria MC40-6 Burkholderia phymatum STM815 Burkholderia phytofirmans PsJN Burkholderia cenocepacia J2315 Burkholderia rhizoxinica HKI 454 Candidatus Amoebophilus asiaticus 5a2 Candidatus Koribacter versatilis Ellin345 Candidatus Pelagibacter ubique HTCC1062 Candidatus Protochlamydia amoebophila UWE25 Capnocytophaga canimorsus Cc5 Caulobacter crescentus CB15 Caulobacter crescentus NA1000 Caulobacter segnis ATCC 21756 Cellulophaga algicola DSM 14237 Clostridium lentocellum DSM 5427 Cellvibrio japonicus Ueda107 Cellvibrio gilvus ATCC 13127 Chitinophaga pinensis DSM 2588 Chlorobium tepidum TLS Chlorobium phaeobacteroides DSM 266 Chlorobium limicola DSM 245 Chloroflexus aurantiacus J-10-fl Chloroflexus aggregans DSM 9485 Chloroherpeton thalassium ATCC 35110 Chromohalobacter salexigens DSM 3043 Citrobacter rodentium ICC168 Colwellia psychrerythraea 34H Coxiella burnetii RSA 493 Coxiella burnetii Dugway 5J108-111 Cronobacter turicensis z3032 Cupriavidus metallidurans CH34 Cupriavidus taiwanensis LMG 19424 Cupriavidus necator N-1 Cyanothece sp. ATCC 51142 Cyanothece sp. PCC 8801 Cyanothece sp. PCC 7424 Cytophaga hutchinsonii ATCC 33406 Deinococcus deserti VCD115 Desulfitobacterium hafniense Y51 Desulfitobacterium hafniense DCB-2 Desulfobacterium autotrophicum HRM2 Desulfococcus oleovorans Hxd3 Desulfomicrobium baculatum DSM 4028 Desulfotalea psychrophila LSv54 Desulfovibrio magneticus RS-1 Desulfovibrio salexigens DSM 2638 Dickeya dadantii Ech703 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Dinoroseobacter shibae DFL 12 Edwardsiella ictaluri 93-146 Enterobacter sp. 638 Enterobacter cloacae SCF1 Erwinia tasmaniensis Et1/99 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Erythrobacter litoralis HTCC2594 Ferrimonas balearica DSM 9799 Flavobacterium psychrophilum JIP02/86 Francisella tularensis subsp. holarctica LVS Geobacter metallireducens GS-15 Geobacter uraniireducens Rf4 Geobacter lovleyi SZ Geobacter bemidjiensis Bem Geobacter sp. FRC-32 Geobacter sp. M18 Gloeobacter violaceus PCC 7421 Gluconacetobacter diazotrophicus PAl 5 Gluconobacter oxydans 621H Gramella forsetii KT0803 Granulibacter bethesdensis CGDNIH1 Haemophilus parasuis SH0165 Haemophilus influenzae F3047 Hahella chejuensis KCTC 2396 Haliangium ochraceum DSM 14365 Halorhabdus utahensis DSM 12940 Halorhodospira halophila SL1 Haloterrigena turkmenica DSM 5511 Halothiobacillus neapolitanus c2 Helicobacter acinonychis str. Sheeba Helicobacter pylori B8 Heliobacterium modesticaldum Ice1 Herminiimonas arsenicoxydans Herpetosiphon aurantiacus DSM 785 Hydrogenobacter thermophilus TK-6 Hyphomonas neptunium ATCC 15444 Idiomarina loihiensis L2TR Ignicoccus hospitalis KIN4/I Ilyobacter polytropus DSM 2926 Isosphaera pallida ATCC 43644 Jannaschia sp. CCS1 Janthinobacterium sp. Marseille Klebsiella pneumoniae 342 Leadbetterella byssophila DSM 17132 Legionella pneumophila subsp. pneumophila str. Philadelphia 1 Legionella pneumophila str. Lens Legionella longbeachae NSW150 Leifsonia xyli subsp. xyli str. CTCB07 Leptospira borgpetersenii serovar Hardjo-bovis JB197 Leptothrix cholodnii SP-6 Magnetospirillum magneticum AMB-1 Maricaulis maris MCS10 Marinobacter aquaeolei VT8 Marinomonas mediterranea MMB-1 Marinomonas posidonica IVIA-Po-181 Meiothermus silvanus DSM 9946 Methylibium petroleiphilum PM1 Methylobacillus flagellatus KT Methylobacterium chloromethanicum CM4 Methylobacterium nodulans ORS 2060 Methylobacterium extorquens AM1 Methylobacterium extorquens DM4 Methylocella silvestris BL2 Methylotenera mobilis JLW8 Methylovorus glucosetrophus SIP3-4 Microbacterium testaceum StLB037 Microcystis aeruginosa NIES-843 Natrialba magadii ATCC 43099 Neisseria meningitidis alpha14 Neisseria lactamica 020-06 Nitrobacter winogradskyi Nb-255 Nitrobacter hamburgensis X14 Nitrosococcus oceani ATCC 19707 Nitrosococcus halophilus Nc4 Nitrosomonas eutropha C91 Nitrosospira multiformis ATCC 25196 Nostoc sp. PCC 7120 Nostoc punctiforme PCC 73102 Novosphingobium aromaticivorans DSM 12444 Bordetella bronchiseptica RB50 Geobacter sulfurreducens PCA Xanthomonas axonopodis pv. citri str. 306 Leptospira interrogans serovar Lai str. 56601 Nitrosomonas europaea ATCC 19718 Helicobacter hepaticus ATCC 51449 Chromobacterium violaceum ATCC 12472 Bdellovibrio bacteriovorus HD100 Leptospira interrogans serovar Copenhageni str. Fiocruz L1-130 Thermus thermophilus HB27 Sodalis glossinidius str. 'morsitans' Synechococcus sp. JA-2-3B'a(2-13) Syntrophomonas wolfei subsp. wolfei str. Goettingen Magnetococcus sp. MC-1 Sorangium cellulosum 'So ce 56' Opitutus terrae PB90-1 Leptospira biflexa serovar Patoc strain 'Patoc 1 (Paris)' Alteromonas macleodii str. 'Deep ecotype' Gemmatimonas aurantiaca T-27 Thermanaerovibrio acidaminovorans DSM 6589 Deferribacter desulfuricans SSM1 Denitrovibrio acetiphilus DSM 12809 Calditerrivibrio nitroreducens DSM 19672 Thermus scotoductus SA-01 Rhodobacter capsulatus SB1003 Pantoea ananatis LMG 20103 Paracoccus denitrificans PD1222 Parvibaculum lavamentivorans DS-1 Pasteurella multocida subsp. multocida str. Pm70 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Pedobacter heparinus DSM 2366 Pelobacter carbinolicus DSM 2380 Pelobacter propionicus DSM 2379 Chlorobium luteolum DSM 273 Pelodictyon phaeoclathratiforme BU-1 Persephonella marina EX-H1 Phenylobacterium zucineum HLK1 Photobacterium profundum SS9 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Pirellula staleyi DSM 6068 Planctomyces limnophilus DSM 3776 Polaromonas sp. JS666 Polaromonas naphthalenivorans CJ2 Polynucleobacter necessarius subsp. asymbioticus QLW-P1DMWA-1 Prochlorococcus marinus subsp. marinus str. CCMP1375 Prochlorococcus marinus str. MIT 9313 Prochlorococcus marinus subsp. pastoris str. CCMP1986 Prochlorococcus marinus str. NATL2A Prochlorococcus marinus str. MIT 9312 Prochlorococcus marinus str. AS9601 Prochlorococcus marinus str. MIT 9515 Prochlorococcus marinus str. NATL1A Prochlorococcus marinus str. MIT 9303 Prochlorococcus marinus str. MIT 9301 Prochlorococcus marinus str. MIT 9215 Prochlorococcus marinus str. MIT 9211 Prosthecochloris aestuarii DSM 271 Pseudoalteromonas haloplanktis TAC125 Pseudomonas syringae pv. tomato str. DC3000 Pseudomonas syringae pv. phaseolicola 1448A Pseudomonas syringae pv. syringae B728a Pseudomonas entomophila L48 Pseudomonas fulva 12-X Psychrobacter arcticus 273-4 Psychrobacter cryohalolentis K5 Psychromonas ingrahamii 37 Ralstonia solanacearum GMI1000 Rhizobium etli CFN 42 Rhizobium etli CIAT 652 Rhizobium leguminosarum bv. trifolii WSM1325 Rhodopirellula baltica SH 1 Rhodopseudomonas palustris CGA009 Rhodopseudomonas palustris HaA2 Rhodopseudomonas palustris BisB5 Rhodospirillum centenum SW Rhodothermus marinus DSM 4252 Rickettsia prowazekii str. Madrid E Rickettsia conorii str. Malish 7 Rickettsia typhi str. Wilmington Rickettsia felis URRWXCal2 Rickettsia akari str. Hartford Roseiflexus sp. RS-1 Roseiflexus castenholzii DSM 13941 Roseobacter denitrificans OCh 114 Roseobacter litoralis Och 149 Ruegeria pomeroyi DSS-3 Ruegeria sp. TM1040 Saccharophagus degradans 2-40 Salinibacter ruber DSM 13855 Salmonella enterica subsp. enterica serovar Paratyphi A str. Sebaldella termitidis ATCC 33386 Segniliparus rotundus DSM 44985 Shewanella oneidensis MR-1 Shewanella sp. ANA-3 Shewanella amazonensis SB2B Shewanella sp. W3-18-1 Shewanella baltica OS155 Shewanella loihica PV-4 Shewanella sediminis HAW-EB3 Shewanella pealeana ATCC 700345 Shewanella baltica OS195 Shewanella halifaxensis HAW-EB4 Shewanella woodyi ATCC 51908 Shewanella piezotolerans WP3 Shewanella violacea DSS12 Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Sinorhizobium meliloti 1021 Sinorhizobium medicae WSM419 Sphingobium japonicum UT26S Sphingomonas wittichii RW1 Sphingopyxis alaskensis RB2256 Sulfurihydrogenibium azorense Az-Fu1 Sulfurimonas denitrificans DSM 1251 Sulfurovum sp. NBC37-1 Synechococcus sp. WH 8102 Synechococcus sp. CC9902 Synechococcus sp. JA-3-3Ab Synechococcus sp. CC9311 Synechococcus sp. WH 7803 Synechococcus sp. RCC307 Synechococcus sp. PCC 7002 Syntrophobacter fumaroxidans MPOB Syntrophus aciditrophicus SB Taylorella equigenitalis MCE9 Teredinibacter turnerae T7901 Thermocrinis albus DSM 14484 Thermomicrobium roseum DSM 5159 Thermoplasma volcanium GSS1 Thioalkalivibrio sp. K90mix Thiobacillus denitrificans ATCC 25259 Tolumonas auensis DSM 9187 Treponema brennaborense DSM 12168 Variovorax paradoxus EPS Verminephrobacter eiseniae EF01-2 Vibrio vulnificus CMCP6 Vibrio vulnificus YJ016 Vibrio splendidus LGP32 Waddlia chondrophila WSU 86-1044 Weeksella virosa DSM 16922 Xanthobacter autotrophicus Py2 Xanthomonas oryzae pv. oryzae KACC10331 Xanthomonas campestris pv. vesicatoria str. 85-10 Xanthomonas oryzae pv. oryzae PXO99A Xenorhabdus bovienii SS-2004 Xenorhabdus nematophila ATCC 19061 Xylella fastidiosa 9a5c Xylella fastidiosa Temecula1 Xylella fastidiosa M23 Zunongwangia profunda SM-A87 Sphingobacterium paucimobilis HER1398 Neisseria meningitidis serogroup C Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25 Hungatella hathewayi DSM 13479 Veillonella seminalis ACS-216-V-Col6b Veillonella sp. 6_1_27
Phenylacetate degradation

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0038755	(3S)-3-Hydroxyadipyl-CoA	(3S)‐3‐Hydroxyadipic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	144	Human feces; Human pleural fluid plaque; Human ; Human subgingival plaque; Cattle ; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	120	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	58	Human feces; Human ; Human supragingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	12	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	17	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C14145

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282343

PDB ID

Not Available

ChEBI ID

34002

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for (3S)-3-Hydroxyadipyl-CoA (MMDBc0029950)

MOL for #<Metabolite:0x00007f9ad8811238>

3D MOL for #<Metabolite:0x00007f9ad8811238>

3D SDF for #<Metabolite:0x00007f9ad8811238>

3D-SDF for #<Metabolite:0x00007f9ad8811238>

PDB for #<Metabolite:0x00007f9ad8811238>

3D PDB for #<Metabolite:0x00007f9ad8811238>

SMILES for #<Metabolite:0x00007f9ad8811238>

INCHI for #<Metabolite:0x00007f9ad8811238>

Structure for #<Metabolite:0x00007f9ad8811238>

3D Structure for #<Metabolite:0x00007f9ad8811238>