MiMeDB: Showing metabocard for Acetoacetyl-CoA (MMDBc0029658)

Microbial

Plant

Animal

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:36:25 UTC

Update Date

2024-04-30 19:40:09 UTC

Metabolite ID

MMDBc0029658

Metabolite Identification

Common Name

Acetoacetyl-CoA

Description

Acetoacetyl-CoA is an intermediate in the metabolism of Butanoate. It is a substrate for Succinyl-CoA:3-ketoacid-coenzyme A transferase 1, Hydroxymethylglutaryl-CoA synthase , Short chain 3-hydroxyacyl-CoA dehydrogenase, Acetyl-CoA acetyltransferase, 3-hydroxyacyl-CoA dehydrogenase type , Succinyl-CoA:3-ketoacid-coenzyme A transferase 2, and 3-ketoacyl-CoA thiolase.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231219102D          

 54 56  0  0  1  0            999 V2000
    0.6808    3.0482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    1.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7602    3.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    3.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    0.8472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7602    3.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    2.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    4.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    1.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7489    0.8472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5749    0.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    4.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    3.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724    0.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    3.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    5.1132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083    1.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    0.2609    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    1.3274    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    1.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -0.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0451    1.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132   -2.0914    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -2.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283   -3.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0414   -2.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363   -2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -1.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -2.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -1.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -2.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293   -2.1632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -0.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6661   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6661   -0.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  6  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END


  Mrv0541 02231219102D          

 54 56  0  0  1  0            999 V2000
    0.6808    3.0482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    1.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7602    3.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    3.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    0.8472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7602    3.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    2.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    4.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    1.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7489    0.8472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5749    0.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    4.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    3.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724    0.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    3.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    5.1132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083    1.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    0.2609    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    1.3274    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    1.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -0.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0451    1.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132   -2.0914    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -2.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283   -3.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0414   -2.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363   -2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -1.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -2.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -1.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -2.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293   -2.1632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -0.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6661   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6661   -0.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  6  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029658

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20?,24-/m1/s1

> <INCHI_KEY>
OJFDKHTZOUZBOS-XBTRWLRFSA-N

> <FORMULA>
C25H40N7O18P3S

> <MOLECULAR_WEIGHT>
851.607

> <EXACT_MASS>
851.136337737

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
75.05438600033575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-6.75335690323495

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.83340451643227

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479625944367

> <JCHEM_PKA_STRONGEST_BASIC>
4.946045360882824

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
182.10320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       1.271   5.690   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.628   3.022   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.419   5.690   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.271   7.243   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.635   3.939   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.170   1.581   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.419   7.243   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.760   4.906   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.071   8.027   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.885   3.043   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.398   1.581   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.073   0.339   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.760   8.013   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.095   5.690   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.325   3.495   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.189   0.480   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -4.095   7.243   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -2.767   9.545   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -5.429   2.506   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      -3.819   0.487   0.000  0.00  0.00           P+0
HETATM   21  P   UNK     0      -7.879   2.478   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      -3.855   1.948   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.323   0.452   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.833  -1.052   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.879  -0.777   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.865   4.031   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -9.418   2.506   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      -7.865  -3.904   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      -6.269  -3.876   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -7.893  -5.718   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.411  -3.876   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.942  -3.106   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.614  -3.876   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.645  -3.269   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.629  -5.238   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.650  -2.287   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.318  -4.038   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.645  -1.737   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       1.017  -3.269   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      -0.318  -5.570   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.344  -4.038   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.671  -3.269   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.005  -4.038   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       6.333  -3.269   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       5.005  -5.570   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.667  -4.038   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.994  -3.269   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0      10.321  -4.038   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      11.656  -3.269   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.983  -4.038   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.656  -1.730   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.310  -3.269   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.644  -4.038   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.310  -1.730   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11   12                                                  
CONECT    7    3   13    9                                                  
CONECT    8    3   14                                                       
CONECT    9    4    7                                                       
CONECT   10    5   15   11                                                  
CONECT   11    6   16   10                                                  
CONECT   12    6                                                            
CONECT   13    7   17   18                                                  
CONECT   14    8   17                                                       
CONECT   15   10   19                                                       
CONECT   16   11   20                                                       
CONECT   17   13   14                                                       
CONECT   18   13                                                            
CONECT   19   15   21                                                       
CONECT   20   16   22   23   24                                             
CONECT   21   19   25   26   27                                             
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   20                                                            
CONECT   25   21   28                                                       
CONECT   26   21                                                            
CONECT   27   21                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   32                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33   37   38                                                  
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   34   39   40                                                  
CONECT   38   34                                                            
CONECT   39   37   41                                                       
CONECT   40   37                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   46                                                       
CONECT   45   43                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   52                                                       
CONECT   51   49                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

Synonyms

Value	Source
3-Acetoacetyl-CoA	HMDB
3-Acetoacetyl-coenzyme A	HMDB
3-Oxobutyryl-CoA	HMDB
3-Oxobutyryl-coenzyme A	HMDB
Acetoacetyl CoA	HMDB
Acetoacetyl coenzyme A	HMDB
Acetoacetyl-coenzyme A	HMDB
S-Acetoacetylcoenzyme A	HMDB

Molecular Formula

C₂₅H₄₀N₇O₁₈P₃S

Average Mass

851.607

Monoisotopic Mass

851.136337737

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

1420-36-6

SMILES

CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20?,24-/m1/s1

InChI Key

OJFDKHTZOUZBOS-XBTRWLRFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-oxo-acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
1,3-dicarbonyl compound
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Ketone
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.83 g/L	ALOGPS
logP	-0.37	ALOGPS
logP	-6.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	380.7 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	182.1 m³·mol⁻¹	ChemAxon
Polarizability	75.05 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	splash10-000i-1902000130-0c6e34cff5b58d8f1265	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1903000000-3bef9e83aef17f5606c2	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1911000000-0baac4a38e6959329640	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9830140450-d224eb24f29b79b33c51	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-5910110000-7eab06f15be38da08924	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-5900100000-b0ad557e9c954b3efac6	2017-09-01	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane
Mitochondria
Peroxisome

Biospecimen Locations

Feces
Fibroblasts

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
Acetate Metabolism
Benzoate degradation I		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 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 Roseburia intestinalis L1-82 Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Clostridium acetobutylicum ATCC 824 Staphylococcus aureus Clostridium sporogenes Rhodospirillum rubrum ATCC 11170 Lactobacillus fermentum IFO 3956 Aromatoleum aromaticum EbN1 Saccharopolyspora erythraea NRRL 2338 Streptomyces avermitilis MA-4680 Shewanella denitrificans OS217 Acidaminococcus fermentans DSM 20731 Acidaminococcus intestini RyC-MR95 Acinetobacter baumannii Anaerococcus prevotii DSM 20548 Anaerostipes caccae Anaerostipes hadrus Bacillus cereus AH187 (F4810/72) Bacillus halodurans C-125 Alkalihalobacillus pseudofirmus OF4 Bacillus timonensis 10403023 Brevibacillus brevis NBRC 100599 Clostridium beijerinckii NCIMB 8052 Clostridium botulinum Clostridium perfringens ATCC 13124 Clostridium saccharolyticum Clostridium sticklandii Coprococcus catus GD/7 Eggerthella lenta DSM 2243 Eubacterium rectale ATCC 33656 Fusobacterium nucleatum subsp. nucleatum ATCC 25586 Geobacter metallireducens Gordonibacter pamelaeae 7-10-1-b Limosilactobacillus fermentum Lactobacillus reuteri Methylobacterium nodulans Ochrobactrum anthropi ATCC 49188 Ochrobactrum intermedium LMG 3301 Odoribacter splanchnicus DSM 20712 Porphyromonas asaccharolytica DSM 20707 Roseburia hominis A2-183 lactobacillus vaginalis Thermus thermophilus Comamonas testosteroni Burkholderia cepacia Pseudomonas fluorescens Pseudomonas mendocina Pseudomonas putida Pseudomonas syringae Xanthomonas campestris Bradyrhizobium japonicum Mesorhizobium loti Sinorhizobium meliloti Moraxella catarrhalis Neisseria mucosa Acidiphilium cryptum Chromobacterium violaceum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Vibrio cholerae Vibrio vulnificus Fusobacterium gonidiaformans Fusobacterium periodonticum Fusobacterium ulcerans Syntrophomonas wolfei Cytophaga hutchinsonii Rhodopseudomonas palustris Staphylococcus epidermidis Deinococcus radiodurans Streptococcus oralis Streptococcus pyogenes Streptococcus dysgalactiae Streptococcus uberis Bacillus licheniformis Priestia megaterium Bacillus mycoides Bacillus pumilus Bacillus thuringiensis Clostridium butyricum Clostridium kluyveri Clostridium novyi Cellulomonas flavigena Corynebacterium diphtheriae Corynebacterium glutamicum Mycobacterium avium Desulfobacterium autotrophicum Roseobacter denitrificans Acidothermus cellulolyticus Staphylococcus saprophyticus Eubacterium ramulus Eubacterium ventriosum Stenotrophomonas maltophilia Actinosynnema mirum Streptococcus cristatus Brachyspira pilosicoli Acidimicrobium ferrooxidans Desulfotomaculum reducens Burkholderia vietnamiensis Enterobacter cancerogenus Streptococcus constellatus Bacillus clausii Bacillus pseudofirmus Bacillus selenitireducens Achromobacter xylosoxidans Burkholderia multivorans Dorea longicatena Burkholderia cenocepacia Methylibium petroleiphilum Pelotomaculum thermopropionicum Syntrophobacter fumaroxidans Citrobacter youngae Burkholderia ambifaria Ilyobacter polytropus Anaerotruncus colihominis Alicycliphilus denitrificans Shewanella denitrificans Methylocella silvestris Escherichia albertii Subdoligranulum variabile Geobacter bemidjiensis Lactobacillus antri Geobacter lovleyi Syntrophus aciditrophicus Coprococcus comes Agrobacterium tumefaciens Clostridium beijerinckii Fusobacterium nucleatum Klebsiella variicola Odoribacter splanchnicus Porphyromonas asaccharolytica Rothia dentocariosa 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 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 Bradyrhizobium japonicum USDA 110 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 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Kocuria rhizophila DC2201 Kytococcus sedentarius DSM 20547 Lactobacillus brevis ATCC 367 Lactobacillus reuteri DSM 20016 Lactobacillus reuteri SD2112 Laribacter hongkongensis HLHK9 Lysinibacillus sphaericus C3-41 Mesorhizobium loti MAFF303099 Methylobacterium radiotolerans JCM 2831 Methylobacterium populi BJ001 Micrococcus luteus NCTC 2665 Mycobacterium avium subsp. paratuberculosis K-10 Mycobacterium avium 104 Escherichia coli 042 Acinetobacter calcoaceticus PHEA-2 Edwardsiella tarda FL6-60 Filifactor alocis ATCC 35896 Porphyromonas gingivalis W83 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 dentocariosa ATCC 17931 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 saprophyticus subsp. saprophyticus ATCC 15305 Staphylococcus aureus subsp. aureus NCTC 8325 Stenotrophomonas maltophilia K279a Stenotrophomonas maltophilia R551-3 Streptococcus agalactiae 2603V/R Streptococcus uberis 0140J Sulfolobus solfataricus P2 Vibrio parahaemolyticus RIMD 2210633 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Butyricimonas virosa Odoribacter laneus YIT 12061 Porphyromonas uenonis 60-3 Spirosoma linguale Cetobacterium somerae ATCC BAA-474 Fusobacterium gonidiaformans 3-1-5R Fusobacterium nucleatum subsp. animalis 4_8 Fusobacterium nucleatum subsp. animalis 7_1 Fusobacterium nucleatum subsp. animalis D11 Fusobacterium nucleatum subsp. vincentii 4_1_13 Fusobacterium periodonticum 1_1_41FAA 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 Laribacter hongkongensis Neisseria mucosa ATCC 25996 Nitrosospira multiformis Methyloversatilis universalis Methyloversatilis universalis FAM5 Desulfococcus oleovorans Bilophila wadsworthia 3_1_6 Aeromonas caviae Aeromonas media Aeromonas veronii 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 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 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 Corynebacterium amycolatum Corynebacterium aurimucosum Corynebacterium durum Corynebacterium durum F0235 Gordonia terrae C-6 Rhodococcus erythropolis Brevibacterium casei Brevibacterium casei S18 Brevibacterium linens Microbacterium oleivorans Kocuria palustris PEL Cellulosimicrobium cellulans Propionibacterium Streptomyces avermitilis Thermomonospora curvata Cryptobacterium curtum Slackia exigua ATCC 700122 Slackia piriformis YIT 12062 Bacillus altitudinis Bacillus infantis NRRL B-14911 Bacillus firmus DS1 Lysinibacillus sphaericus Aneurinibacillus aneurinilyticus Aneurinibacillus aneurinilyticus ATCC 12856 Paenibacillus lactis 154 Exiguobacterium aurantiacum Lactobacillus hilgardii DSM 20176 = ATCC 8290 Lactobacillus antri DSM 16041 Lactobacillus vaginalis DSM 5837 = ATCC 49540 Lactobacillus reuteri CF48-3A Lactobacillus reuteri MM4-1A Oenococcus oeni Weissella paramesenteroides Weissella paramesenteroides ATCC 33313 Streptococcus constellatus subsp. pharyngis SK1060 = CCUG 46377 Butyricicoccus pullicaecorum Butyricicoccus pullicaecorum 1.2 Clostridium butyricum E4 str. BoNT E BL5262 Clostridium celatum DSM 1785 Clostridium sartagoforme AAU1 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 Coprococcus comes ATCC 27758 Clostridium asparagiforme DSM 15981 [Clostridium] bolteae ATCC BAA-613 Clostridium citroniae WAL-17108 [Clostridium] symbiosum WAL-14163 Roseburia inulinivorans DSM 16841 Anaerotruncus colihominis DSM 17241 Flavonifractor plautii ATCC 29863 Subdoligranulum variabile DSM 15176 Eubacterium saphenum ATCC 49989 [Clostridium] innocuum 2959 Acidaminococcus intestini Phascolarctobacterium succinatutens YIT 12067 Dialister succinatiphilus Dialister succinatiphilus YIT 11850 Megasphaera elsdenii Anaerococcus vaginalis ATCC 51170 Peptoniphilus harei ACS-146-V-Sch2b Peptoniphilus indolicus ATCC 29427 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 Eggerthella sp. YY7918 Acidimicrobium ferrooxidans DSM 10331 Acidothermus cellulolyticus 11B Alicyclobacillus acidocaldarius subsp. acidocaldarius DSM 446 Alkaliphilus metalliredigens QYMF Alkaliphilus oremlandii OhILAs Amycolatopsis mediterranei U32 Anoxybacillus flavithermus WK1 Arthrobacter sp. FB24 Arthrobacter aurescens TC1 Arthrobacter chlorophenolicus A6 Bacillus selenitireducens MLS10 Beutenbergia cavernae DSM 12333 Butyrivibrio proteoclasticus B316 Carboxydothermus hydrogenoformans Z-2901 Catenulispora acidiphila DSM 44928 Cellulomonas flavigena DSM 20109 Clavibacter michiganensis subsp. michiganensis NCPPB 382 Clostridium tetani E88 Clostridium novyi NT Clostridium kluyveri DSM 555 Clostridium kluyveri NBRC 12016 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 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 Natranaerobius thermophilus JW/NM-WN-LF Nocardia farcinica IFM 10152 Nocardioides sp. JS614 Oceanobacillus iheyensis HTE831 Bacillus tusciae DSM 2912 Thermobaculum terrenum ATCC BAA-798 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 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 Mycolicibacterium fortuitum subsp. fortuitum DSM 46621 = ATCC 6841 Rhodococcus hoagii ATCC 33707 Anaerobutyricum hallii DSM 3353 Absiella dolichum DSM 3991 Holdemanella biformis DSM 3989 Klebsiella aerogenes KCTC 2190 Acaryochloris marina MBIC11017 Acidiphilium cryptum JF-5 Acidiphilium multivorum AIU301 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 Anaeromyxobacter dehalogenans 2CP-C Anaeromyxobacter sp. Fw109-5 Anaeromyxobacter sp. K Anaeromyxobacter dehalogenans 2CP-1 Arcobacter nitrofigilis DSM 7299 Azorhizobium caulinodans ORS 571 Azotobacter vinelandii DJ 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 Koribacter versatilis Ellin345 Candidatus Pelagibacter ubique HTCC1062 Caulobacter crescentus CB15 Caulobacter crescentus NA1000 Caulobacter segnis ATCC 21756 Cellulophaga algicola DSM 14237 Cellvibrio japonicus Ueda107 Cellvibrio gilvus ATCC 13127 Chitinophaga pinensis DSM 2588 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 Cytophaga hutchinsonii ATCC 33406 Deinococcus deserti VCD115 Desulfitobacterium hafniense Y51 Desulfitobacterium hafniense DCB-2 Desulfobacterium autotrophicum HRM2 Desulfococcus oleovorans Hxd3 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 Gramella forsetii KT0803 Granulibacter bethesdensis CGDNIH1 Hahella chejuensis KCTC 2396 Haliangium ochraceum DSM 14365 Haloterrigena turkmenica DSM 5511 Heliobacterium modesticaldum Ice1 Herminiimonas arsenicoxydans Herpetosiphon aurantiacus DSM 785 Hyphomonas neptunium ATCC 15444 Idiomarina loihiensis L2TR 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 Methylobacterium chloromethanicum CM4 Methylobacterium nodulans ORS 2060 Methylobacterium extorquens AM1 Methylobacterium extorquens DM4 Methylocella silvestris BL2 Microbacterium testaceum StLB037 Microcystis aeruginosa NIES-843 Natrialba magadii ATCC 43099 Nitrobacter winogradskyi Nb-255 Nitrobacter hamburgensis X14 Nitrosococcus oceani ATCC 19707 Nitrosococcus halophilus Nc4 Nitrosomonas eutropha C91 Nitrosospira multiformis ATCC 25196 Nostoc punctiforme PCC 73102 Novosphingobium aromaticivorans DSM 12444 Bordetella bronchiseptica RB50 Xanthomonas axonopodis pv. citri str. 306 Leptospira interrogans serovar Lai str. 56601 Nitrosomonas europaea ATCC 19718 Chromobacterium violaceum ATCC 12472 Bdellovibrio bacteriovorus HD100 Leptospira interrogans serovar Copenhageni str. Fiocruz L1-130 Thermus thermophilus HB27 Syntrophomonas wolfei subsp. wolfei str. Goettingen Sorangium cellulosum 'So ce 56' Leptospira biflexa serovar Patoc strain 'Patoc 1 (Paris)' Alteromonas macleodii str. 'Deep ecotype' Gemmatimonas aurantiaca T-27 Deferribacter desulfuricans SSM1 Calditerrivibrio nitroreducens DSM 19672 Thermus scotoductus SA-01 Rhodobacter capsulatus SB1003 Pantoea ananatis LMG 20103 Paracoccus denitrificans PD1222 Parvibaculum lavamentivorans DS-1 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Pedobacter heparinus DSM 2366 Phenylobacterium zucineum HLK1 Photobacterium profundum SS9 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Pirellula staleyi DSM 6068 Polaromonas sp. JS666 Polaromonas naphthalenivorans CJ2 Polynucleobacter necessarius subsp. asymbioticus QLW-P1DMWA-1 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 Rhodopseudomonas palustris CGA009 Rhodopseudomonas palustris HaA2 Rhodopseudomonas palustris BisB5 Rhodospirillum centenum SW Rhodothermus marinus DSM 4252 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. 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 Syntrophobacter fumaroxidans MPOB Syntrophus aciditrophicus SB Teredinibacter turnerae T7901 Thermomicrobium roseum DSM 5159 Thermoplasma volcanium GSS1 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 Zunongwangia profunda SM-A87 Sphingobacterium paucimobilis HER1398 Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25
Fatty Acid Oxidation (Butanoate)

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
MMDBr0018705	3-Hydroxybutyryl-CoA	Acetoacetyl-CoA	2,3-dehydroadipyl-CoA hydratase	Hydration/dehydration of C-O bond	PathBank	31602464
MMDBr0019345	Acetoacetyl-CoA	Acetyl-CoA	Acetyl-CoA acetyltransferase	N-Acetylation	PathBank	31602464
MMDBr0019347	Acetoacetic acid	Acetic acid	Acetate CoA-transferase subunit alpha	Transfer of CoA moiety	PathBank	31602464
MMDBr0019670	Acetyl-CoA	Acetoacetyl-CoA	Acetyl-CoA acetyltransferase	N-Acetylation	PathBank	31602464
MMDBr0019728	Acetyl-CoA	Acetoacetyl-CoA	3-ketoacyl-CoA thiolase, peroxisomal	Carbon‚Äìcarbon-bond formation	PathBank	31602464
MMDBr0019730	3-Hydroxybutyryl-CoA	Acetoacetyl-CoA	3-ketoacyl-CoA thiolase, peroxisomal	Carbon‚Äìcarbon-bond formation	PathBank	31602464
MMDBr0019902	Acetoacetyl-CoA	3-Hydroxy-3-methylglutaryl-CoA	Hydroxymethylglutaryl-CoA synthase	Synthesis	PathBank	31602464
MMDBr0023299	Acetoacetyl-CoA	Acetyl-CoA	3-ketoacyl-CoA thiolase FadA	Carbon‚Äìcarbon-bond formation	PathBank	31602464
MMDBr0038722	Acetoacetyl-CoA	Acetoacetic 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	3	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	376	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool; Goat feces; Sheep feces	Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	178	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	118	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva; Cattle	Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	82	Human feces; Human appendix biopsy; Human ; Human stool; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	2	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool; Goat feces; Sheep feces	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria/Eubacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	13	Human feces; Human saliva	Unknown
Eukaryota/Fungi	Basidiomycota	2
Archaea/Archaea	Euryarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Deinococcus-thermus	1
Bacteria	nah	1
Bacteria	Actinobacteria	1	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva; Cattle	Metabolic reconstruction
Bacteria/Eubacteria	Candidatus cloacimonetes	1

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
Human Fibroblasts	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0001484

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022648

KNApSAcK ID

Not Available

Chemspider ID

388353

KEGG Compound ID

C00332

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

15345

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Clayton PT, Eaton S, Aynsley-Green A, Edginton M, Hussain K, Krywawych S, Datta V, Malingre HE, Berger R, van den Berg IE: Hyperinsulinism in short-chain L-3-hydroxyacyl-CoA dehydrogenase deficiency reveals the importance of beta-oxidation in insulin secretion. J Clin Invest. 2001 Aug;108(3):457-65. doi: 10.1172/JCI11294. [PubMed:11489939 ]

Showing metabocard for Acetoacetyl-CoA (MMDBc0029658)

MOL for #<Metabolite:0x00007fadd87bdad0>

3D MOL for #<Metabolite:0x00007fadd87bdad0>

3D SDF for #<Metabolite:0x00007fadd87bdad0>

3D-SDF for #<Metabolite:0x00007fadd87bdad0>

PDB for #<Metabolite:0x00007fadd87bdad0>

3D PDB for #<Metabolite:0x00007fadd87bdad0>

SMILES for #<Metabolite:0x00007fadd87bdad0>

INCHI for #<Metabolite:0x00007fadd87bdad0>

Structure for #<Metabolite:0x00007fadd87bdad0>

3D Structure for #<Metabolite:0x00007fadd87bdad0>