MiMeDB: Showing metabocard for Co-precorrin-8X (MMDBc0055820)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:07:44 UTC

Update Date

2022-08-12 20:09:28 UTC

Metabolite ID

MMDBc0055820

Metabolite Identification

Common Name

Co-precorrin-8X

Description

cobalt-precorrin-8(6-) 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. Based on a literature review a small amount of articles have been published on cobalt-precorrin-8(6-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222072D          

 68 71  0  0  1  0            999 V2000
    5.3848    0.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -3.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -2.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -3.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4963    0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5896   -0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1640   -3.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4469    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9170    0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440   -2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936   -5.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    0.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943   -0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7641   -2.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7232   -1.1064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4943   -1.8474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9808   -3.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3891    0.6615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7482   -1.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -1.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    1.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -2.4970    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9554    1.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0372    0.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.6398    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.5235   -5.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524   -6.2108    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0498    2.3657    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    5.4247   -0.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4122   -2.7266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429   -1.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 21  1  1  0  0  0  0
 22  2  1  4  0  0  0
 23  3  1  0  0  0  0
 24  9  1  0  0  0  0
 24 23  2  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  6  0  0  0
 27 17  1  1  0  0  0
 28 18  1  0  0  0  0
 28 25  2  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
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 36 24  1  0  0  0  0
 37 22  2  0  0  0  0
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 39 22  1  0  0  0  0
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 41  4  1  1  0  0  0
 41 16  1  6  0  0  0
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 41 38  1  0  0  0  0
 42  5  1  6  0  0  0
 42 19  1  1  0  0  0
 42 25  1  0  0  0  0
 42 39  1  0  0  0  0
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 44  7  1  1  0  0  0
 44 18  1  0  0  0  0
 44 23  1  0  0  0  0
 45  8  1  6  0  0  0
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 46 39  2  0  0  0  0
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 48 36  2  0  0  0  0
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 49 37  1  0  0  0  0
 49 45  1  0  0  0  0
 50 29  2  0  0  0  0
 51 29  1  0  0  0  0
 52 30  2  0  0  0  0
 53 30  1  0  0  0  0
 54 31  2  0  0  0  0
 55 31  1  0  0  0  0
 56 32  2  0  0  0  0
 57 32  1  0  0  0  0
 58 33  2  0  0  0  0
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 60 34  2  0  0  0  0
 61 34  1  0  0  0  0
 62 35  2  0  0  0  0
 63 35  1  0  0  0  0
 65 21  1  0  0  0  0
 26 66  1  1  0  0  0
 27 67  1  6  0  0  0
 40 68  1  1  0  0  0
M  CHG  8  49  -1  51  -1  53  -1  55  -1  57  -1  59  -1  61  -1  63  -1
M  CHG  1  64   2
M  END


  Mrv1652306172222072D          

 68 71  0  0  1  0            999 V2000
    5.3848    0.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -3.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -2.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -3.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5555   -4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4963    0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6600   -0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4004   -2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6318    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -3.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5809   -1.9190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2395   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -5.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9170    0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440   -2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4943   -1.8474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9808   -3.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3891    0.6615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1231   -2.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7482   -1.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -1.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    1.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -2.4970    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9554    1.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767    1.5168    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0372    0.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.6398    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9003   -6.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -6.6558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.6709    1.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290    0.5320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0628   -2.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444   -3.4721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3404   -3.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -2.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5235   -5.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524   -6.2108    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0498    2.3657    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    5.4247   -0.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9429   -1.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 21  1  1  0  0  0  0
 22  2  1  4  0  0  0
 23  3  1  0  0  0  0
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 24 23  2  0  0  0  0
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 26 11  1  6  0  0  0
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 28 25  2  0  0  0  0
 29 12  1  0  0  0  0
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 31 14  1  0  0  0  0
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 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
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 36 24  1  0  0  0  0
 37 22  2  0  0  0  0
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 39 22  1  0  0  0  0
 40 27  1  0  0  0  0
 41  4  1  1  0  0  0
 41 16  1  6  0  0  0
 41 27  1  0  0  0  0
 41 38  1  0  0  0  0
 42  5  1  6  0  0  0
 42 19  1  1  0  0  0
 42 25  1  0  0  0  0
 42 39  1  0  0  0  0
 43  6  1  6  0  0  0
 43 20  1  1  0  0  0
 43 26  1  0  0  0  0
 44  7  1  1  0  0  0
 44 18  1  0  0  0  0
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 45  8  1  6  0  0  0
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 51 29  1  0  0  0  0
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 53 30  1  0  0  0  0
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 65 21  1  0  0  0  0
 26 66  1  1  0  0  0
 27 67  1  6  0  0  0
 40 68  1  1  0  0  0
M  CHG  8  49  -1  51  -1  53  -1  55  -1  57  -1  59  -1  61  -1  63  -1
M  CHG  1  64   2
M  END
> <DATABASE_ID>
MMDBc0055820

> <DATABASE_NAME>
MIME

> <SMILES>
[Co++].[H][C@@]1(CCC([O-])=O)C2=C(C)C3=NC(C[C@]4(C)N=C(C(CCC([O-])=O)=C4C)C([H])(C)C4=N[C@]([H])([C@]([H])(CC([O-])=O)[C@@]4(C)CCC([O-])=O)[C@](C)([N-]2)[C@@]1(C)CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-8/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1

> <INCHI_KEY>
DPVDDBUQBNNVPO-WTEINHRPSA-F

> <FORMULA>
C45H52CoN4O14

> <MOLECULAR_WEIGHT>
931.861

> <EXACT_MASS>
931.284488

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
85.72219612788959

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-cobalt(2+) ion (1R,2R,3R,4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,10,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),7(22),8,12,15(21),16-hexaen-20-ide

> <JCHEM_LOGP>
0.3406510410987807

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
3.736989670100071

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3604820657238075

> <JCHEM_PKA_STRONGEST_BASIC>
9.031935400044283

> <JCHEM_POLAR_SURFACE_AREA>
327.21999999999997

> <JCHEM_REFRACTIVITY>
300.1635

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-cobalt(2+) ion (1R,2R,3R,4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,10,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),7(22),8,12,15(21),16-hexaen-20-ide

> <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      10.052   0.913   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.696  -6.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.594  -1.243   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.333  -0.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.613  -5.036   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.977  -7.429   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.683   2.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.203  -5.681   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.009  -1.726   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.180  -0.590   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.770  -8.377   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.104  -0.692   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.926   0.881   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.514  -9.527   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.865  -0.868   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.432  -1.767   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.909  -4.502   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.155   0.417   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.747  -3.861   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.800  -8.603   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.646   0.040   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.353  -5.084   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.834  -0.259   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.370  -0.365   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.867  -1.910   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.906  -7.115   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.418  -3.582   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.314  -1.381   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.301   1.216   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.411   1.532   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.086 -11.099   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.778   0.536   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.522  -5.049   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.095  -4.869   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.761  -9.994   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.946   1.064   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.229  -5.732   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.323  -1.344   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.404  -3.871   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.893  -3.798   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.683  -2.065   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.923  -3.449   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.431  -6.899   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.460   1.235   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.697  -5.382   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       3.263  -2.594   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       8.216  -2.415   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       5.765   2.052   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       6.336  -4.661   0.000  0.00  0.00           N-1
HETATM   50  O   UNK     0       9.250   2.617   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.796   2.831   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      -3.803   0.779   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.818   3.061   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0       1.680 -11.876   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       3.972 -12.424   0.000  0.00  0.00           O-1
HETATM   56  O   UNK     0      14.319   2.066   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      16.294   0.993   0.000  0.00  0.00           O-1
HETATM   58  O   UNK     0      15.051  -4.582   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      14.270  -6.481   0.000  0.00  0.00           O-1
HETATM   60  O   UNK     0      -2.502  -6.420   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -3.666  -4.578   0.000  0.00  0.00           O-1
HETATM   62  O   UNK     0      10.311 -10.483   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.498 -11.593   0.000  0.00  0.00           O-1
HETATM   64 Co   UNK     0       7.560   4.416   0.000  0.00  0.00          Co+2
HETATM   65  H   UNK     0      10.126  -0.386   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.630  -8.475   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.103  -5.090   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.360  -3.651   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   41                                                            
CONECT    5   42                                                            
CONECT    6   43                                                            
CONECT    7   44                                                            
CONECT    8   45                                                            
CONECT    9   12   24                                                       
CONECT   10   13   25                                                       
CONECT   11   14   26                                                       
CONECT   12    9   29                                                       
CONECT   13   10   30                                                       
CONECT   14   11   31                                                       
CONECT   15   16   32                                                       
CONECT   16   15   41                                                       
CONECT   17   27   33                                                       
CONECT   18   28   44                                                       
CONECT   19   34   42                                                       
CONECT   20   35   43                                                       
CONECT   21    1   36   38   65                                             
CONECT   22    2   37   39                                                  
CONECT   23    3   24   44                                                  
CONECT   24    9   23   36                                                  
CONECT   25   10   28   42                                                  
CONECT   26   11   37   43   66                                             
CONECT   27   17   40   41   67                                             
CONECT   28   18   25   46                                                  
CONECT   29   12   50   51                                                  
CONECT   30   13   52   53                                                  
CONECT   31   14   54   55                                                  
CONECT   32   15   56   57                                                  
CONECT   33   17   58   59                                                  
CONECT   34   19   60   61                                                  
CONECT   35   20   62   63                                                  
CONECT   36   21   24   48                                                  
CONECT   37   22   26   49                                                  
CONECT   38   21   41   47                                                  
CONECT   39   22   42   46                                                  
CONECT   40   27   45   47   68                                             
CONECT   41    4   16   27   38                                             
CONECT   42    5   19   25   39                                             
CONECT   43    6   20   26   45                                             
CONECT   44    7   18   23   48                                             
CONECT   45    8   40   43   49                                             
CONECT   46   28   39                                                       
CONECT   47   38   40                                                       
CONECT   48   36   44                                                       
CONECT   49   37   45                                                       
CONECT   50   29                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   32                                                            
CONECT   58   33                                                            
CONECT   59   33                                                            
CONECT   60   34                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   35                                                            
CONECT   65   21                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   40                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

Synonyms

Value	Source
CO-Precorrin-8X	ChEBI
Cobalt-precorrin-8 hexaanion	ChEBI
Cobalt-precorrin-8X hexaanion	ChEBI
Cobalt-precorrin-8X(6-)	ChEBI

Molecular Formula

C₄₅H₅₂CoN₄O₁₄

Average Mass

931.861

Monoisotopic Mass

931.284488

IUPAC Name

lambda2-cobalt(2+) ion (1R,2R,3R,4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,10,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),7(22),8,12,15(21),16-hexaen-20-ide

Traditional Name

CAS Registry Number

Not Available

SMILES

[Co++].[H][C@@]1(CCC([O-])=O)C2=C(C)C3=NC(C[C@]4(C)N=C(C(CCC([O-])=O)=C4C)C([H])(C)C4=N[C@]([H])([C@]([H])(CC([O-])=O)[C@@]4(C)CCC([O-])=O)[C@](C)([N-]2)[C@@]1(C)CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O

InChI Identifier

InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-8/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1

InChI Key

DPVDDBUQBNNVPO-WTEINHRPSA-F

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
Pyrrolidine
Pyrroline
Carboxylic acid salt
Ketimine
Azacycle
Organic transition metal salt
Carbene-type 1,3-dipolar compound
Carboxylic acid derivative
Carboxylic acid
Organic cobalt salt
Organic salt
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Imine
Hydrocarbon derivative
Organic anion
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

precorrin carboxylic acid anion (CHEBI:70792 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	0.34	ChemAxon
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	9.03	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	327.22 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	300.16 m³·mol⁻¹	ChemAxon
Polarizability	85.72 Å³	ChemAxon
Number of Rings	5	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	Deposition Date	View
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

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

Metabolic Reactions

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
Bacteria	Spirochaetes	1
Archaea/Archaea	Euryarchaeota	3
Bacteria	Firmicutes	1	Human saliva
Bacteria	Proteobacteria	2	Human
Bacteria	nah	1

Exposure Sources

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

28533310

KEGG Compound ID

Not Available

BioCyc ID

CPD-9045

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139031672

PDB ID

Not Available

ChEBI ID

70792

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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-8X (MMDBc0055820)

MOL for #<Metabolite:0x00007fdb3954fda0>

3D MOL for #<Metabolite:0x00007fdb3954fda0>

3D SDF for #<Metabolite:0x00007fdb3954fda0>

3D-SDF for #<Metabolite:0x00007fdb3954fda0>

PDB for #<Metabolite:0x00007fdb3954fda0>

3D PDB for #<Metabolite:0x00007fdb3954fda0>

SMILES for #<Metabolite:0x00007fdb3954fda0>

INCHI for #<Metabolite:0x00007fdb3954fda0>

Structure for #<Metabolite:0x00007fdb3954fda0>

3D Structure for #<Metabolite:0x00007fdb3954fda0>