MiMeDB: Showing metabocard for Co-precorrin-6B (MMDBc0055818)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:07:39 UTC

Update Date

2022-08-12 20:09:28 UTC

Metabolite ID

MMDBc0055818

Metabolite Identification

Common Name

Co-precorrin-6B

Description

cobalt-precorrin-6B(7-), also known as CO-precorrin-6b, 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 very few articles have been published on cobalt-precorrin-6B(7-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222072D          

 68 71  0  0  1  0            999 V2000
    5.0978    2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    5.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718    3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238    1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    5.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    4.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9926    3.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    4.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    3.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311    6.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085    5.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    2.7774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1115    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    1.6848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1523    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091    4.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    4.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2696    0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    6.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    4.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8885    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    3.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    6.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    1.0003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7067    1.4584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0855    5.2271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8825    1.9529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3826    3.0805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6759    1.7265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4099    3.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898    2.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    2.4110    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    9.1908   -0.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1316    0.5495    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4970    7.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7033    6.9551    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1875    5.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158    4.2584    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3061   -0.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -0.9628    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3604    3.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7045    2.9001    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3641    3.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    3.8490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6237    7.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    7.7275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0481    0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    1.4677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8980    0.8961    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    2.0041    3.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    1.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510    0.2326    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  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  6  0  0  0
 24 14  1  0  0  0  0
 24 21  2  0  0  0  0
 25 15  1  6  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
 27 17  2  0  0  0  0
 27 23  1  0  0  0  0
 28 18  1  0  0  0  0
 28 22  2  0  0  0  0
 29 16  1  0  0  0  0
 17 30  1  4  0  0  0
 31  9  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
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 36 15  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39 25  1  0  0  0  0
 40  1  1  6  0  0  0
 40 13  1  1  0  0  0
 40 25  1  0  0  0  0
 40 29  1  0  0  0  0
 41  2  1  6  0  0  0
 41 19  1  1  0  0  0
 41 22  1  0  0  0  0
 41 30  1  0  0  0  0
 42  3  1  6  0  0  0
 42 20  1  1  0  0  0
 42 23  1  0  0  0  0
 43  4  1  6  0  0  0
 43 18  1  0  0  0  0
 43 24  1  0  0  0  0
 44  5  1  6  0  0  0
 44 39  1  0  0  0  0
 44 42  1  0  0  0  0
 45 28  1  0  0  0  0
 45 30  2  0  0  0  0
 46 29  2  0  0  0  0
 46 39  1  0  0  0  0
 47 26  2  0  0  0  0
 47 43  1  0  0  0  0
 48 27  1  0  0  0  0
 48 44  1  0  0  0  0
 49 31  2  0  0  0  0
 50 31  1  0  0  0  0
 51 32  2  0  0  0  0
 52 32  1  0  0  0  0
 53 33  2  0  0  0  0
 54 33  1  0  0  0  0
 55 34  2  0  0  0  0
 56 34  1  0  0  0  0
 57 35  2  0  0  0  0
 58 35  1  0  0  0  0
 59 36  2  0  0  0  0
 60 36  1  0  0  0  0
 61 37  2  0  0  0  0
 62 37  1  0  0  0  0
 63 38  2  0  0  0  0
 64 38  1  0  0  0  0
 23 66  1  1  0  0  0
 25 67  1  1  0  0  0
 39 68  1  6  0  0  0
M  CHG  8  48  -1  50  -1  52  -1  54  -1  56  -1  58  -1  60  -1  62  -1
M  CHG  2  64  -1  65   2
M  END


  Mrv1652306172222072D          

 68 71  0  0  1  0            999 V2000
    5.0978    2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    5.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9718    3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238    1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    5.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9926    3.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0782    4.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8528    2.7774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1115    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    1.6848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1523    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2696    0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    6.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    4.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8885    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0855    5.2271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8825    1.9529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3826    3.0805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6759    1.7265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4099    3.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898    2.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    2.4110    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    9.1908   -0.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1316    0.5495    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4970    7.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7033    6.9551    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1875    5.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158    4.2584    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3061   -0.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -0.9628    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3604    3.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7045    2.9001    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3641    3.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    3.8490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6237    7.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    7.7275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0481    0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    1.4677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8980    0.8961    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    2.0041    3.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    1.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  6  0  0  0
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 17 30  1  4  0  0  0
 31  9  1  0  0  0  0
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 38 20  1  0  0  0  0
 39 25  1  0  0  0  0
 40  1  1  6  0  0  0
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 41  2  1  6  0  0  0
 41 19  1  1  0  0  0
 41 22  1  0  0  0  0
 41 30  1  0  0  0  0
 42  3  1  6  0  0  0
 42 20  1  1  0  0  0
 42 23  1  0  0  0  0
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 43 24  1  0  0  0  0
 44  5  1  6  0  0  0
 44 39  1  0  0  0  0
 44 42  1  0  0  0  0
 45 28  1  0  0  0  0
 45 30  2  0  0  0  0
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 58 35  1  0  0  0  0
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 64 38  1  0  0  0  0
 23 66  1  1  0  0  0
 25 67  1  1  0  0  0
 39 68  1  6  0  0  0
M  CHG  8  48  -1  50  -1  52  -1  54  -1  56  -1  58  -1  60  -1  62  -1
M  CHG  2  64  -1  65   2
M  END
> <DATABASE_ID>
MMDBc0055818

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-9/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1

> <INCHI_KEY>
RFBIUXAOZAPWCC-RDKWKEIWSA-E

> <FORMULA>
C44H47CoN4O16

> <MOLECULAR_WEIGHT>
946.809

> <EXACT_MASS>
946.235741

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
85.22543169750222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-7

> <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)-3,9,14,19-tetrakis(carboxymethyl)-1,4,10,14,19-pentamethyl-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>
1.5717333196666652

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
3.6319386960100704

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.26429106691329

> <JCHEM_POLAR_SURFACE_AREA>
367.34999999999997

> <JCHEM_REFRACTIVITY>
308.3354

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <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)-3,9,14,19-tetrakis(carboxymethyl)-1,4,10,14,19-pentamethyl-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       9.516   4.181   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.116  10.372   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.978   2.098   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.014   6.971   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.740   1.597   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.418   2.486   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.472  10.734   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.152   6.329   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.007   1.957   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.002  11.391   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.258   7.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.167   1.222   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.496   2.824   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.919   5.601   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.642   4.812   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.288   1.712   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.746   7.511   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.237   7.134   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.338  11.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.822   3.243   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.009   3.512   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.163   9.652   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.459   5.184   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.275   5.029   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.305   3.145   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.484   3.296   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.905   5.713   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.537   8.158   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.841   1.183   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.051   8.329   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.303   0.936   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.793  12.818   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.114   8.671   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.950  -0.612   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.592   5.908   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.916   6.262   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.412  12.893   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.420   2.307   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.445   1.867   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.786   2.722   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.626   9.757   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.514   3.645   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.914   5.750   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.995   3.223   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       8.232   7.340   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       7.395   0.655   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      10.808   4.679   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       5.855   4.500   0.000  0.00  0.00           N-1
HETATM   49  O   UNK     0      17.156  -0.658   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      18.912   1.026   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      12.128  14.268   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.379  12.983   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0      -0.350  10.258   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.523   7.949   0.000  0.00  0.00           O-1
HETATM   55  O   UNK     0       9.905  -1.814   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.069  -1.797   0.000  0.00  0.00           O-1
HETATM   57  O   UNK     0      17.473   7.255   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      18.115   5.414   0.000  0.00  0.00           O-1
HETATM   59  O   UNK     0       4.413   7.057   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       7.119   7.185   0.000  0.00  0.00           O-1
HETATM   61  O   UNK     0       4.898  13.450   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.889  14.425   0.000  0.00  0.00           O-1
HETATM   63  O   UNK     0      -0.090   0.783   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.129   2.740   0.000  0.00  0.00           O-1
HETATM   65 Co   UNK     0      20.343   1.673   0.000  0.00  0.00          Co+2
HETATM   66  H   UNK     0       3.741   6.698   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.774   3.309   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.882   0.434   0.000  0.00  0.00           H+0
CONECT    1   40                                                            
CONECT    2   41                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5   44                                                            
CONECT    6    9   21                                                       
CONECT    7   10   22                                                       
CONECT    8   11   23                                                       
CONECT    9    6   31                                                       
CONECT   10    7   32                                                       
CONECT   11    8   33                                                       
CONECT   12   13   34                                                       
CONECT   13   12   40                                                       
CONECT   14   24   35                                                       
CONECT   15   25   36                                                       
CONECT   16   26   29                                                       
CONECT   17   27   30                                                       
CONECT   18   28   43                                                       
CONECT   19   37   41                                                       
CONECT   20   38   42                                                       
CONECT   21    6   24   26                                                  
CONECT   22    7   28   41                                                  
CONECT   23    8   27   42   66                                             
CONECT   24   14   21   43                                                  
CONECT   25   15   39   40   67                                             
CONECT   26   16   21   47                                                  
CONECT   27   17   23   48                                                  
CONECT   28   18   22   45                                                  
CONECT   29   16   40   46                                                  
CONECT   30   17   41   45                                                  
CONECT   31    9   49   50                                                  
CONECT   32   10   51   52                                                  
CONECT   33   11   53   54                                                  
CONECT   34   12   55   56                                                  
CONECT   35   14   57   58                                                  
CONECT   36   15   59   60                                                  
CONECT   37   19   61   62                                                  
CONECT   38   20   63   64                                                  
CONECT   39   25   44   46   68                                             
CONECT   40    1   13   25   29                                             
CONECT   41    2   19   22   30                                             
CONECT   42    3   20   23   44                                             
CONECT   43    4   18   24   47                                             
CONECT   44    5   39   42   48                                             
CONECT   45   28   30                                                       
CONECT   46   29   39                                                       
CONECT   47   26   43                                                       
CONECT   48   27   44                                                       
CONECT   49   31                                                            
CONECT   50   31                                                            
CONECT   51   32                                                            
CONECT   52   32                                                            
CONECT   53   33                                                            
CONECT   54   33                                                            
CONECT   55   34                                                            
CONECT   56   34                                                            
CONECT   57   35                                                            
CONECT   58   35                                                            
CONECT   59   36                                                            
CONECT   60   36                                                            
CONECT   61   37                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
CONECT   64   38                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   39                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

Synonyms

Value	Source
CO-Precorrin-6b	ChEBI

Molecular Formula

C₄₄H₄₇CoN₄O₁₆

Average Mass

946.809

Monoisotopic Mass

946.235741

IUPAC Name

lambda2-cobalt(2+) ion (1R,2R,3R,4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,9,14,19-tetrakis(carboxymethyl)-1,4,10,14,19-pentamethyl-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=CC3=NC(C[C@]4(C)N=C(CC5=N[C@]([H])([C@]([H])(CC([O-])=O)[C@@]5(C)CCC([O-])=O)[C@](C)([N-]2)[C@@]1(C)CC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O

InChI Identifier

InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-9/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1

InChI Key

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

precorrin carboxylic acid anion (CHEBI:72780 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	1.57	ChemAxon
pKa (Strongest Acidic)	3.26	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	367.35 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	308.34 m³·mol⁻¹	ChemAxon
Polarizability	85.23 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

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

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
Archaea/Archaea	Euryarchaeota	13
Archaea	Euryarchaeota	2
Bacteria	Firmicutes	1	Human saliva
Bacteria	Proteobacteria	2	Human
Bacteria	nah	1
Archaea/Archaea	Crenarchaeota	10
Archaea	Crenarchaeota	1

Exposure Sources

Source Type	Source Sub-type	Species	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

28639120

KEGG Compound ID

Not Available

BioCyc ID

CPD-9044

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139031682

PDB ID

Not Available

ChEBI ID

72780

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-6B (MMDBc0055818)

MOL for #<Metabolite:0x00007f66e97a9ed0>

3D MOL for #<Metabolite:0x00007f66e97a9ed0>

3D SDF for #<Metabolite:0x00007f66e97a9ed0>

3D-SDF for #<Metabolite:0x00007f66e97a9ed0>

PDB for #<Metabolite:0x00007f66e97a9ed0>

3D PDB for #<Metabolite:0x00007f66e97a9ed0>

SMILES for #<Metabolite:0x00007f66e97a9ed0>

INCHI for #<Metabolite:0x00007f66e97a9ed0>

Structure for #<Metabolite:0x00007f66e97a9ed0>

3D Structure for #<Metabolite:0x00007f66e97a9ed0>