MiMeDB: Showing metabocard for Precorrin 6B (MMDBc0048059)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 21:47:09 UTC

Update Date

2022-09-01 02:14:09 UTC

Metabolite ID

MMDBc0048059

Metabolite Identification

Common Name

Precorrin 6B

Description

precorrin-6Y 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 precorrin-6Y.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304292223472D          

 65 69  0  0  1  0            999 V2000
    2.0804    0.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.1516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5659   -0.5381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -1.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -2.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2780   -2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -3.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -3.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -4.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -5.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253   -5.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -4.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363   -4.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4738   -3.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -4.4052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6230   -4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -5.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -5.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -6.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -5.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0671   -4.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4055    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    2.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
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 36 37  1  1  0  0  0
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 39 41  2  0  0  0  0
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 11 42  1  0  0  0  0
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 43 48  2  0  0  0  0
  6 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 51 53  2  0  0  0  0
  4 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 54 61  1  0  0  0  0
  2 61  1  0  0  0  0
 61 62  1  6  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
M  END


  Mrv1652304292223472D          

 65 69  0  0  1  0            999 V2000
    2.0804    0.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.1516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5659   -0.5381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -1.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -2.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2780   -2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -3.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -3.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -4.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4398   -4.4052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1237   -3.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9211   -2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4658   -1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6491    0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5710    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    2.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    1.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.6610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4055    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    2.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
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 54 56  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 54 61  1  0  0  0  0
  2 61  1  0  0  0  0
 61 62  1  6  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0048059

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12N=C(\C=C3/N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(\C=C5/N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(CC(O)=O)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H56N4O16/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/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1

> <INCHI_KEY>
NWRSYSRVTYBWJV-WFECKALKSA-N

> <FORMULA>
C44H56N4O16

> <MOLECULAR_WEIGHT>
896.944

> <EXACT_MASS>
896.369131739

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
90.47041488939422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,2R,3R,4R,6Z,10S,14S,16Z,18S,19S)-8,13,18-tris(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),6,8,12,15(21),16-hexaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.6131208113333313

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
3.678481131069103

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.310744206300543

> <JCHEM_POLAR_SURFACE_AREA>
347.17999999999995

> <JCHEM_REFRACTIVITY>
223.95750000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R,3R,4R,6Z,10S,14S,16Z,18S,19S)-8,13,18-tris(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),6,8,12,15(21),16-hexaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  H   UNK     0       3.883   0.331   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.296  -0.283   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.656  -1.004   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.763   0.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.639  -0.582   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.589  -1.794   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       9.729  -3.072   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      10.679  -4.284   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.719  -5.420   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.838  -6.083   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.533  -6.900   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.957  -8.329   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.775  -9.634   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.314  -9.578   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.035  -8.218   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.574  -8.162   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.218  -6.913   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.421  -8.223   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.896  -8.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.477  -9.762   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.172 -10.580   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.227 -12.119   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.811  -9.858   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.047  -6.729   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.346  -5.705   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.669  -4.322   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       4.776  -3.251   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       4.099  -1.867   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.318  -0.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.575  -2.083   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.519  -0.544   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.038  -1.978   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.361  -0.594   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.175  -0.489   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.221   0.683   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.309  -3.600   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.926  -4.277   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.820  -5.813   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.098  -6.673   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.481  -5.996   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.992  -8.209   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0       7.352  -5.912   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      12.125  -3.756   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.403  -4.616   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.786  -3.939   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.892  -2.402   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.064  -4.799   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.070  -2.217   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.282  -1.267   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.066   0.257   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.278   1.207   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.707   0.632   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.062   2.732   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.086   1.450   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.712   2.944   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.533   1.978   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.798   3.495   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.245   4.024   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      10.510   5.541   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      11.426   3.035   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       5.561   1.234   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.490   2.340   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.913   3.821   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       3.842   4.928   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.407   4.196   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28   61                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   54                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   48                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   43                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   42                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19   20   24                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27    2   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31   32   36                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   30   26   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   24   11                                                       
CONECT   43    8   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43    6   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54    4   55   56   61                                             
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   54    2   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

Synonyms

Value	Source
3-[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-Tetrakis(carboxymethyl)-1,2,7,11,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid	ChEBI
Precorrin 6b	ChEBI
Precorrin 6y	ChEBI
3-[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-Tetrakis(carboxymethyl)-1,2,7,11,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoate	Generator

Molecular Formula

C₄₄H₅₆N₄O₁₆

Average Mass

896.944

Monoisotopic Mass

896.369131739

IUPAC Name

3-[(1R,2R,3R,4R,6Z,10S,14S,16Z,18S,19S)-8,13,18-tris(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),6,8,12,15(21),16-hexaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12N=C(\C=C3/N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(\C=C5/N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(CC(O)=O)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O

InChI Identifier

InChI=1S/C44H56N4O16/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/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1

InChI Key

NWRSYSRVTYBWJV-WFECKALKSA-N

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
Delta amino acid or derivatives
Pyrroline
Pyrrolidine
Amino acid or derivatives
Amino acid
Ketimine
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Secondary aliphatic amine
Enamine
Organic oxygen compound
Organonitrogen compound
Imine
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

precorrin (CHEBI:27858 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	0.68	ALOGPS
logP	0.61	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	347.18 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	223.96 m³·mol⁻¹	ChemAxon
Polarizability	90.47 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	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum

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

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0006963	Precorrin 6A	Precorrin 6B	Not Available		VMH	30371894
MMDBr0006964	S-Adenosylmethionine	S-Adenosylhomocysteine	Not Available		VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	41	Human feces; Human	Metabolic reconstruction
Bacteria	Firmicutes	139	Human feces; Human ; Human stool; Human saliva	Metabolic reconstruction
Bacteria	Bacteroidetes	51	Human feces; Human	Metabolic reconstruction
Bacteria	Actinobacteria	28	Human feces; Human	Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction

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
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

21864894

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

27858

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 Precorrin 6B (MMDBc0048059)

MOL for #<Metabolite:0x00007fecc86dbd68>

3D MOL for #<Metabolite:0x00007fecc86dbd68>

3D SDF for #<Metabolite:0x00007fecc86dbd68>

3D-SDF for #<Metabolite:0x00007fecc86dbd68>

PDB for #<Metabolite:0x00007fecc86dbd68>

3D PDB for #<Metabolite:0x00007fecc86dbd68>

SMILES for #<Metabolite:0x00007fecc86dbd68>

INCHI for #<Metabolite:0x00007fecc86dbd68>

Structure for #<Metabolite:0x00007fecc86dbd68>

3D Structure for #<Metabolite:0x00007fecc86dbd68>