MiMeDB: Showing metabocard for Cobalt-precorrin 5 (MMDBc0049912)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:46:04 UTC

Update Date

2025-10-07 16:08:14 UTC

Metabolite ID

MMDBc0049912

Metabolite Identification

Common Name

Cobalt-precorrin 5

Description

Cobalt-precorrin 5 is a cobalt-containing tetrapyrrole compound that belongs to the chemical class of precorrins. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304302200462D          

 66 74  0  0  1  0            999 V2000
   -0.4841    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    1.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    1.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993   -0.1443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0202   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -0.9632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6293   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -3.9562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294   -2.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -0.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1241    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    0.4655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -0.0899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1811   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -3.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334   -4.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -3.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -2.6907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7697   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9292   -1.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    0.0747    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185    1.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411    0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688    3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1346   -0.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    1.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039   -1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4798   -2.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
 15 41  1  0  0  0  0
 40 42  1  0  0  0  0
 27 42  1  0  0  0  0
 42 43  1  0  0  0  0
 16 43  1  0  0  0  0
 19 43  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 44 49  2  0  0  0  0
 22 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 20 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 55 62  1  0  0  0  0
 18 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
M  RAD  3  16   2  19   2  23   2
M  END


  Mrv1652304302200462D          

 66 74  0  0  1  0            999 V2000
   -0.4841    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    1.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4381    1.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993   -0.1443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0202   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6293   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1811   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -3.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334   -4.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -3.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7697   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -4.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9562    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5411    0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688    3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2247    0.9482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9373    0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346   -0.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    1.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 58 59  1  0  0  0  0
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 55 62  1  0  0  0  0
 18 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
M  RAD  3  16   2  19   2  23   2
M  END
> <DATABASE_ID>
MMDBc0049912

> <DATABASE_NAME>
MIME

> <SMILES>
CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=[N]4C12C1=[N]2C(=CC5=[N]6[C@@](C)(CC7=C(CCC(O)=O)[C@](C)(CC(O)=O)C(=C3)N7[Co]426)C(CC(O)=O)=C5CCC(O)=O)[C@](C)(CCC(O)=O)C1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H53N4O16.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;/h16-17,21,24,26H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q-1;+1/b31-17-;/t21?,24-,26?,41-,42+,43+,44+,45?;/m1./s1

> <INCHI_KEY>
ULBIUEAGWKTTNQ-YWFSXCFGSA-N

> <FORMULA>
C45H53CoN4O16

> <MOLECULAR_WEIGHT>
964.864

> <EXACT_MASS>
964.278851

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
94.58446361005733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
1.00

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_POLAR_SURFACE_AREA>
348.27

> <JCHEM_REFRACTIVITY>
231.36980000000023

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-02 g/l

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-APR-22         0                                  
HETATM    1  C   UNK     0      -0.904   2.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.575   1.916   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.837   2.799   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.233   2.148   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.418   3.243   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.367   0.614   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.105  -0.269   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.638  -0.938   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.918  -1.798   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.908  -3.194   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.471  -4.757   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.750  -5.788   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.790  -7.385   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -8.268  -5.337   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.406  -2.092   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.659  -0.745   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.710   0.381   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.027   2.245   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.280   3.592   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.232   3.299   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.216   3.225   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.477   2.342   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.027   0.869   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.443  -0.168   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.508  -1.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.008  -1.980   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.997  -3.142   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.863  -4.676   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.334  -5.510   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.938  -5.967   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.066  -7.151   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.782  -8.715   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.662  -7.055   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.363  -5.023   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.023  -5.906   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.437  -6.744   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.810  -8.328   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.496  -9.786   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.564  -9.184   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.570  -3.703   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.816  -3.682   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       1.734  -2.694   0.000  0.00  0.00           N+0
HETATM   43 Co   UNK     0       0.263   0.139   0.000  0.00  0.00          Co+0
HETATM   44  C   UNK     0       5.518   0.912   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.306   1.093   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.932   1.507   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.928   2.708   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.343   0.707   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.017   2.368   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.032   3.795   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.233   5.477   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.222   6.754   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.799   6.862   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.906   8.319   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.419   1.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.980   2.297   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.750   0.654   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.300   0.038   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.483   1.236   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.851  -0.049   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.434   3.141   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.976   1.119   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.833  -0.603   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.754  -2.324   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       0.753  -2.081   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -0.896  -3.964   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   17                                             
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   41                                                  
CONECT   16   15   17   43                                                  
CONECT   17   16    2    7   18                                             
CONECT   18   17   19   62                                                  
CONECT   19   18   20   43                                                  
CONECT   20   19   21   55                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   49                                                  
CONECT   23   22   24   43                                                  
CONECT   24   23   25   26   44                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   42                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28   35   36   40                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34   41   42                                                  
CONECT   41   40   15                                                       
CONECT   42   40   27   43                                                  
CONECT   43   42   16   19   23                                             
CONECT   44   24   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   22   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   20   56   57   62                                             
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   55   18   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  148    0
END

Synonyms

Not Available

Molecular Formula

C₄₅H₅₃CoN₄O₁₆

Average Mass

964.864

Monoisotopic Mass

964.278851

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=[N]4C12C1=[N]2C(=CC5=[N]6[C@@](C)(CC7=C(CCC(O)=O)[C@](C)(CC(O)=O)C(=C3)N7[Co]426)C(CC(O)=O)=C5CCC(O)=O)[C@](C)(CCC(O)=O)C1CC(O)=O

InChI Identifier

InChI=1S/C45H53N4O16.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;/h16-17,21,24,26H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q-1;+1/b31-17-;/t21?,24-,26?,41-,42+,43+,44+,45?;/m1./s1

InChI Key

ULBIUEAGWKTTNQ-YWFSXCFGSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	1	ALOGPS
logS	-4.4	ALOGPS
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	348.27 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	231.37 m³·mol⁻¹	ChemAxon
Polarizability	94.58 Å³	ChemAxon
Number of Rings	9	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	354.9
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	162.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	673.3
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	596.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	523.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	156.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	3278.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	192.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	514.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	390.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	219.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	164.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	210.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	357.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	272.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	134.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	445.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1882.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1090.3

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

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	Microbial Links
Bacteria/Eubacteria	Proteobacteria	51	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	158	Human feces; Human ; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	53	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	29	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Bacteria	Firmicutes	1	Human feces; Human ; Human saliva	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Cobalt-precorrin 5 (MMDBc0049912)

MOL for #<Metabolite:0x00007fc942820358>

3D MOL for #<Metabolite:0x00007fc942820358>

3D SDF for #<Metabolite:0x00007fc942820358>

3D-SDF for #<Metabolite:0x00007fc942820358>

PDB for #<Metabolite:0x00007fc942820358>

3D PDB for #<Metabolite:0x00007fc942820358>

SMILES for #<Metabolite:0x00007fc942820358>

INCHI for #<Metabolite:0x00007fc942820358>

Structure for #<Metabolite:0x00007fc942820358>

3D Structure for #<Metabolite:0x00007fc942820358>