MiMeDB: Showing metabocard for Co-precorrin-5A (MMDBc0055815)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:07:31 UTC

Update Date

2025-10-07 16:09:22 UTC

Metabolite ID

MMDBc0055815

Metabolite Identification

Common Name

Co-precorrin-5A

Description

Co-precorrin-5A is a member of the corrinoid chemical class. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its properties and biological significance.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222072D          

 68 72  0  0  1  0            999 V2000
    2.0018    1.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904    3.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    7.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    4.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    1.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432    6.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330    6.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758    1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    2.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    3.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    5.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484    7.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029    6.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    4.7659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6555    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    3.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    4.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    5.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608    0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    7.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    7.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554    0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    8.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    2.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4257    6.5220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4207    3.9640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.8350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1234    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885    5.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    1.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    3.4425    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.7516    4.0666    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.8711   -0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032    0.3846    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4885    8.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4146    7.1404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4570    7.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    6.9548    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3484    0.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065   -0.2691    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1764    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2202    2.7786    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.7634    5.2576    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5958    8.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416    9.0419    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1197    2.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    2.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8460    0.4899    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    1.3977    3.1393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743    5.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 21  1  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  6  0  0  0
 25 14  1  0  0  0  0
 25 22  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 27 22  1  0  0  0  0
 28 17  2  0  0  0  0
 28 24  1  0  0  0  0
 29 18  1  0  0  0  0
 29 23  2  0  0  0  0
 16 30  1  4  0  0  0
 17 31  1  4  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 34 11  1  0  0  0  0
 35 12  1  0  0  0  0
 36 14  1  0  0  0  0
 37 15  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  1  0  0  0  0
 40 26  2  0  0  0  0
 41  2  1  6  0  0  0
 41 13  1  1  0  0  0
 41 26  1  0  0  0  0
 41 30  1  0  0  0  0
 42  3  1  6  0  0  0
 42 19  1  1  0  0  0
 42 23  1  0  0  0  0
 42 31  1  0  0  0  0
 43  4  1  6  0  0  0
 43 20  1  0  0  0  0
 43 24  1  0  0  0  0
 44  5  1  6  0  0  0
 44 18  1  0  0  0  0
 44 25  1  0  0  0  0
 45 21  1  0  0  0  0
 45 40  1  0  0  0  0
 45 43  1  0  0  0  0
 46 29  1  0  0  0  0
 46 31  2  0  0  0  0
 47 30  2  0  0  0  0
 47 40  1  0  0  0  0
 48 27  1  0  0  0  0
 48 44  1  0  0  0  0
 49 28  1  0  0  0  0
 49 45  1  0  0  0  0
 50 32  2  0  0  0  0
 51 32  1  0  0  0  0
 52 33  2  0  0  0  0
 53 33  1  0  0  0  0
 54 34  2  0  0  0  0
 55 34  1  0  0  0  0
 56 35  2  0  0  0  0
 57 35  1  0  0  0  0
 58 36  2  0  0  0  0
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 60 37  2  0  0  0  0
 61 37  1  0  0  0  0
 62 38  2  0  0  0  0
 63 38  1  0  0  0  0
 64 39  2  0  0  0  0
 65 21  1  0  0  0  0
 65 39  1  0  0  0  0
 67 21  1  0  0  0  0
 24 68  1  1  0  0  0
M  CHG  8  48  -1  49  -1  51  -1  53  -1  55  -1  57  -1  59  -1  61  -1
M  CHG  2  63  -1  66   2
M  END


  Mrv1652306172222072D          

 68 72  0  0  1  0            999 V2000
    2.0018    1.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904    3.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    7.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    4.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    1.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432    6.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330    6.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6146    4.7659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6555    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4814    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5812    7.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    7.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554    0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0005    4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0065    2.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4207    3.9640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.8350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1234    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885    5.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    1.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    3.4425    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.7516    4.0666    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.8711   -0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032    0.3846    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4885    8.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4146    7.1404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4570    7.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    6.9548    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3484    0.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065   -0.2691    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1764    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2202    2.7786    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3496    5.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    5.2576    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5958    8.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416    9.0419    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1197    2.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    2.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8460    0.4899    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    1.3977    3.1393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743    5.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
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 21  1  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
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 29 18  1  0  0  0  0
 29 23  2  0  0  0  0
 16 30  1  4  0  0  0
 17 31  1  4  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 34 11  1  0  0  0  0
 35 12  1  0  0  0  0
 36 14  1  0  0  0  0
 37 15  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  1  0  0  0  0
 40 26  2  0  0  0  0
 41  2  1  6  0  0  0
 41 13  1  1  0  0  0
 41 26  1  0  0  0  0
 41 30  1  0  0  0  0
 42  3  1  6  0  0  0
 42 19  1  1  0  0  0
 42 23  1  0  0  0  0
 42 31  1  0  0  0  0
 43  4  1  6  0  0  0
 43 20  1  0  0  0  0
 43 24  1  0  0  0  0
 44  5  1  6  0  0  0
 44 18  1  0  0  0  0
 44 25  1  0  0  0  0
 45 21  1  0  0  0  0
 45 40  1  0  0  0  0
 45 43  1  0  0  0  0
 46 29  1  0  0  0  0
 46 31  2  0  0  0  0
 47 30  2  0  0  0  0
 47 40  1  0  0  0  0
 48 27  1  0  0  0  0
 48 44  1  0  0  0  0
 49 28  1  0  0  0  0
 49 45  1  0  0  0  0
 50 32  2  0  0  0  0
 51 32  1  0  0  0  0
 52 33  2  0  0  0  0
 53 33  1  0  0  0  0
 54 34  2  0  0  0  0
 55 34  1  0  0  0  0
 56 35  2  0  0  0  0
 57 35  1  0  0  0  0
 58 36  2  0  0  0  0
 59 36  1  0  0  0  0
 60 37  2  0  0  0  0
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 62 38  2  0  0  0  0
 63 38  1  0  0  0  0
 64 39  2  0  0  0  0
 65 21  1  0  0  0  0
 65 39  1  0  0  0  0
 67 21  1  0  0  0  0
 24 68  1  1  0  0  0
M  CHG  8  48  -1  49  -1  51  -1  53  -1  55  -1  57  -1  59  -1  61  -1
M  CHG  2  63  -1  66   2
M  END
> <DATABASE_ID>
MMDBc0055815

> <DATABASE_NAME>
MIME

> <SMILES>
[Co++].[H][C@@]1(CCC([O-])=O)C2=CC3=NC(C[C@]4(C)[N-]C(=CC5=NC(=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C5([N-]2)C([H])(C)OC(=O)C[C@@]15C)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24H,6-15,18-20H2,1-5H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-9/t21?,24-,41-,42+,43+,44+,45?;/m1./s1

> <INCHI_KEY>
FMPRUTAGAUSVOA-IBAGIMPYSA-E

> <FORMULA>
C45H45CoN4O16

> <MOLECULAR_WEIGHT>
956.804

> <EXACT_MASS>
956.22009

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
88.14563944309359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-cobalt(2+) ion (4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,25,26,27-tetraazahexacyclo[15.6.1.1^{2,5}.1^{7,10}.1^{12,15}.0^{1,19}]heptacosa-2,5(27),6,8,12,15(25),16-heptaene-24,26-diide

> <JCHEM_LOGP>
-2.828982365767093

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
3.6566532703399983

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2814766335568706

> <JCHEM_PKA_STRONGEST_BASIC>
9.097941092781056

> <JCHEM_POLAR_SURFACE_AREA>
350.39

> <JCHEM_REFRACTIVITY>
302.39129999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-cobalt(2+) ion (4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,25,26,27-tetraazahexacyclo[15.6.1.1^{2,5}.1^{7,10}.1^{12,15}.0^{1,19}]heptacosa-2,5(27),6,8,12,15(25),16-heptaene-24,26-diide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       3.737   3.403   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.569   6.243   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.993  13.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.175   8.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.678   8.049   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.918   3.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.281  12.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.028  10.364   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.259   2.344   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.942  12.617   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.565  12.018   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.848   2.749   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.272   4.458   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.184   6.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.981   7.688   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.652   3.709   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.844  10.519   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.030   8.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.490  13.928   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.297   6.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.921   5.053   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.758   4.708   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.712  11.658   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.014   8.896   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.424   6.097   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.167   5.894   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.232   4.911   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.549   9.015   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.669  10.119   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.117   3.591   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.322  10.954   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.234   1.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.152  13.720   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.538  13.319   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.437   1.065   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.873   6.081   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.601   9.295   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.989  15.528   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.254   5.127   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.994   4.896   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.479   5.087   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.261  12.174   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.652   7.399   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.308   7.159   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.964   6.593   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       8.192   9.684   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       5.581   3.472   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       9.954   6.426   0.000  0.00  0.00           N-1
HETATM   49  N   UNK     0       5.136   7.591   0.000  0.00  0.00           N-1
HETATM   50  O   UNK     0      14.693  -0.480   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      16.806   0.718   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      13.978  15.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      15.707  13.329   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0       0.853  14.917   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.020  12.982   0.000  0.00  0.00           O-1
HETATM   56  O   UNK     0       8.117   0.096   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.906  -0.502   0.000  0.00  0.00           O-1
HETATM   58  O   UNK     0      17.129   7.106   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      17.211   5.187   0.000  0.00  0.00           O-1
HETATM   60  O   UNK     0       4.386  10.533   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       7.025   9.814   0.000  0.00  0.00           O-1
HETATM   62  O   UNK     0       6.712  16.528   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.851  16.878   0.000  0.00  0.00           O-1
HETATM   64  O   UNK     0      -0.223   4.375   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       2.566   4.321   0.000  0.00  0.00           O+0
HETATM   66 Co   UNK     0      18.379   0.914   0.000  0.00  0.00          Co+2
HETATM   67  H   UNK     0       2.609   5.860   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.685  10.282   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   41                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5   44                                                            
CONECT    6    9   22                                                       
CONECT    7   10   23                                                       
CONECT    8   11   24                                                       
CONECT    9    6   32                                                       
CONECT   10    7   33                                                       
CONECT   11    8   34                                                       
CONECT   12   13   35                                                       
CONECT   13   12   41                                                       
CONECT   14   25   36                                                       
CONECT   15   26   37                                                       
CONECT   16   27   30                                                       
CONECT   17   28   31                                                       
CONECT   18   29   44                                                       
CONECT   19   38   42                                                       
CONECT   20   39   43                                                       
CONECT   21    1   45   65   67                                             
CONECT   22    6   25   27                                                  
CONECT   23    7   29   42                                                  
CONECT   24    8   28   43   68                                             
CONECT   25   14   22   44                                                  
CONECT   26   15   40   41                                                  
CONECT   27   16   22   48                                                  
CONECT   28   17   24   49                                                  
CONECT   29   18   23   46                                                  
CONECT   30   16   41   47                                                  
CONECT   31   17   42   46                                                  
CONECT   32    9   50   51                                                  
CONECT   33   10   52   53                                                  
CONECT   34   11   54   55                                                  
CONECT   35   12   56   57                                                  
CONECT   36   14   58   59                                                  
CONECT   37   15   60   61                                                  
CONECT   38   19   62   63                                                  
CONECT   39   20   64   65                                                  
CONECT   40   26   45   47                                                  
CONECT   41    2   13   26   30                                             
CONECT   42    3   19   23   31                                             
CONECT   43    4   20   24   45                                             
CONECT   44    5   18   25   48                                             
CONECT   45   21   40   43   49                                             
CONECT   46   29   31                                                       
CONECT   47   30   40                                                       
CONECT   48   27   44                                                       
CONECT   49   28   45                                                       
CONECT   50   32                                                            
CONECT   51   32                                                            
CONECT   52   33                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
CONECT   55   34                                                            
CONECT   56   35                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   36                                                            
CONECT   60   37                                                            
CONECT   61   37                                                            
CONECT   62   38                                                            
CONECT   63   38                                                            
CONECT   64   39                                                            
CONECT   65   21   39                                                       
CONECT   67   21                                                            
CONECT   68   24                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

Synonyms

Value	Source
CO-Precorrin-5a	ChEBI

Molecular Formula

C₄₅H₄₅CoN₄O₁₆

Average Mass

956.804

Monoisotopic Mass

956.22009

IUPAC Name

lambda2-cobalt(2+) ion (4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,25,26,27-tetraazahexacyclo[15.6.1.1^{2,5}.1^{7,10}.1^{12,15}.0^{1,19}]heptacosa-2,5(27),6,8,12,15(25),16-heptaene-24,26-diide

Traditional Name

CAS Registry Number

Not Available

SMILES

[Co++].[H][C@@]1(CCC([O-])=O)C2=CC3=NC(C[C@]4(C)[N-]C(=CC5=NC(=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C5([N-]2)C([H])(C)OC(=O)C[C@@]15C)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O

InChI Identifier

InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24H,6-15,18-20H2,1-5H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-9/t21?,24-,41-,42+,43+,44+,45?;/m1./s1

InChI Key

FMPRUTAGAUSVOA-IBAGIMPYSA-E

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Corrinoids

Direct Parent

Precorrins

Alternative Parents

Substituents

Precorrin
Sesterterpenoid
Metallotetrapyrrole skeleton
Delta valerolactone
Delta_valerolactone
Oxane
Pyrrolidine
Pyrroline
Ketimine
Lactone
Carboxylic acid ester
Carboxylic acid salt
Oxacycle
Carbene-type 1,3-dipolar compound
Carboxylic acid
Carboxylic acid derivative
Organic transition metal salt
Azacycle
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic salt
Organic cobalt salt
Imine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic anion
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

precorrin carboxylic acid anion (CHEBI:60062 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-2.8	ChemAxon
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	9.1	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	350.39 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	302.39 m³·mol⁻¹	ChemAxon
Polarizability	88.15 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

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 (void)	2025-10-24	66.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	92.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	661.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	817.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	635.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	158.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	3922.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	115.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	611.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	413.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	90.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	143.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	194.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	375.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	512.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	123.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	452.2
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	2693.8
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1235.7

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Not Available

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

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
Archaea/Archaea	Euryarchaeota	1
Bacteria/Eubacteria	Firmicutes	1	Human saliva
Bacteria	Proteobacteria	1	Human
Bacteria/Eubacteria	Proteobacteria	1	Human

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

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

28532755

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90658816

PDB ID

Not Available

ChEBI ID

60062

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

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 Co-precorrin-5A (MMDBc0055815)

MOL for #<Metabolite:0x00005615338f8790>

3D MOL for #<Metabolite:0x00005615338f8790>

3D SDF for #<Metabolite:0x00005615338f8790>

3D-SDF for #<Metabolite:0x00005615338f8790>

PDB for #<Metabolite:0x00005615338f8790>

3D PDB for #<Metabolite:0x00005615338f8790>

SMILES for #<Metabolite:0x00005615338f8790>

INCHI for #<Metabolite:0x00005615338f8790>

Structure for #<Metabolite:0x00005615338f8790>

3D Structure for #<Metabolite:0x00005615338f8790>