MiMeDB: Showing metabocard for 5-hydroxybenzimidazolylcob(I)amide (MMDBc0056382)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:24:15 UTC

Update Date

2022-08-12 20:09:42 UTC

Metabolite ID

MMDBc0056382

Metabolite Identification

Common Name

5-hydroxybenzimidazolylcob(I)amide

Description

5-hydroxybenzimidazolylcob(I)amide(1-) belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12. Based on a literature review very few articles have been published on 5-hydroxybenzimidazolylcob(I)amide(1-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222242D          

100106  0  0  1  0            999 V2000
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M  CHG  5  73   1  75  -1  76  -1  77  -1  90   1
M  END


  Mrv1652306172222242D          

100106  0  0  1  0            999 V2000
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   11.3482    3.2989    0.0000 C   0  0  2  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
    1.2876   -2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -2.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2051    4.3225    0.0000 C   0  0  1  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
    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
    4.1231   -2.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6343    1.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -0.9540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -5.9985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814   -1.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -3.2164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386   -4.4690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9732    0.6557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1990    5.0849    0.0000 N   0  0  0  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
    3.0882    1.0995    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
    3.3943   -2.4970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9042    4.7605    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7246    4.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6402    7.9635    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2622    0.1626    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2533   -2.3820    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7421   -5.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5287   -2.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -2.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692   -5.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477    1.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7811    2.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3390    1.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074    3.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4398    4.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4064    2.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0401    2.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2232    2.4179    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8667    8.7568    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
    8.7901    0.7715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -0.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344   -0.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -3.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132   -2.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4861    3.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9638    2.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6564    4.0642    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
   12.9127    3.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 19 18  1  0  0  0  0
 28  1  1  6  0  0  0
 28 25  1  0  0  0  0
 29  2  1  4  0  0  0
 30  3  1  4  0  0  0
 31 10  1  0  0  0  0
 31 20  2  0  0  0  0
 32 11  1  6  0  0  0
 33 12  1  1  0  0  0
 34 13  1  6  0  0  0
 35 21  1  1  0  0  0
 36 22  2  0  0  0  0
 36 32  1  0  0  0  0
 37 20  1  0  0  0  0
 38 14  1  0  0  0  0
 38 37  2  0  0  0  0
 39 26  1  1  0  0  0
 22 40  1  4  0  0  0
 41 15  1  0  0  0  0
 42 16  1  0  0  0  0
 43 17  1  0  0  0  0
 44 21  1  0  0  0  0
 45 23  1  0  0  0  0
 46 24  1  0  0  0  0
 47 18  1  0  0  0  0
 48 29  2  0  0  0  0
 48 33  1  0  0  0  0
 49 30  2  0  0  0  0
 49 34  1  0  0  0  0
 51 39  1  0  0  0  0
 51 50  1  0  0  0  0
 52 29  1  0  0  0  0
 53 30  1  0  0  0  0
 54 35  1  0  0  0  0
 55 50  1  0  0  0  0
 56  4  1  0  0  0  0
 56  5  1  0  0  0  0
 56 33  1  0  0  0  0
 56 40  1  0  0  0  0
 57  6  1  1  0  0  0
 57 19  1  6  0  0  0
 57 35  1  0  0  0  0
 57 52  1  0  0  0  0
 58  7  1  6  0  0  0
 58 23  1  1  0  0  0
 58 32  1  0  0  0  0
 58 53  1  0  0  0  0
 59  8  1  6  0  0  0
 59 24  1  1  0  0  0
 59 34  1  0  0  0  0
 60  9  1  6  0  0  0
 60 54  1  0  0  0  0
 60 59  1  0  0  0  0
 61 41  2  0  0  0  0
 62 42  2  0  0  0  0
 63 43  2  0  0  0  0
 64 44  2  0  0  0  0
 65 45  2  0  0  0  0
 66 46  2  0  0  0  0
 67 25  1  4  0  0  0
 67 47  2  0  0  0  0
 68 27  1  0  0  0  0
 68 37  1  0  0  0  0
 69 36  1  0  0  0  0
 69 53  2  0  0  0  0
 70 40  2  0  0  0  0
 70 48  1  0  0  0  0
 71 52  2  0  0  0  0
 71 54  1  0  0  0  0
 72 49  1  0  0  0  0
 72 60  1  0  0  0  0
 73 27  2  0  0  0  0
 73 38  1  0  0  0  0
 55 73  1  6  0  0  0
 74 26  1  0  0  0  0
 75 31  1  0  0  0  0
 76 41  1  0  0  0  0
 77 42  1  0  0  0  0
 78 43  1  0  0  0  0
 79 44  1  0  0  0  0
 80 45  1  0  0  0  0
 81 46  1  0  0  0  0
 82 47  1  0  0  0  0
 50 83  1  6  0  0  0
 86 39  1  0  0  0  0
 86 55  1  0  0  0  0
 87 28  1  0  0  0  0
 51 88  1  1  0  0  0
 89 84  1  0  0  0  0
 89 85  2  0  0  0  0
 89 87  1  0  0  0  0
 89 88  1  0  0  0  0
 28 91  1  1  0  0  0
 32 92  1  1  0  0  0
 33 93  1  6  0  0  0
 34 94  1  1  0  0  0
 35 95  1  6  0  0  0
 39 96  1  6  0  0  0
 50 97  1  1  0  0  0
 51 98  1  1  0  0  0
 54 99  1  1  0  0  0
 55100  1  1  0  0  0
M  CHG  5  73   1  75  -1  76  -1  77  -1  90   1
M  END
> <DATABASE_ID>
MMDBc0056382

> <DATABASE_NAME>
MIME

> <SMILES>
[Co+].[H][C@@](C)(CN=C(O)CC[C@@]1(C)C2=N[C@]([H])([C@]1([H])CC(O)=N)[C@]1(C)NC(=C(C)C3=NC(=CC4=NC(=C2C)[C@@]([H])(CCC([O-])=N)C4(C)C)[C@@]([H])(CCC([O-])=N)[C@]3(C)CC(O)=N)[C@@]([H])(CCC(O)=N)[C@]1(C)CC(O)=N)OP(O)(=O)O[C@]1([H])[C@@]([H])(CO)O[C@]([H])([N+]2=CNC3=C2C=CC([O-])=C3)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1

> <INCHI_KEY>
CZOAGDFHXVBGHF-NCVPRIERSA-L

> <FORMULA>
C60H84CoN13O15P

> <MOLECULAR_WEIGHT>
1317.316

> <EXACT_MASS>
1316.528489

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
174

> <JCHEM_AVERAGE_POLARIZABILITY>
129.89176460734996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda1-cobalt(1+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy({[(2R)-1-({1-hydroxy-3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-3H-1lambda5,3-benzodiazol-1-ylium-5-olate

> <JCHEM_LOGP>
-0.22174830780507665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
4.944610527293002

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.809177712709643

> <JCHEM_POLAR_SURFACE_AREA>
500.02000000000015

> <JCHEM_REFRACTIVITY>
422.7360999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lambda1-cobalt(1+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy([(2R)-1-({1-hydroxy-3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy)phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-3H-1lambda5,3-benzodiazol-1-ylium-5-olate

> <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      17.933   1.656   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.781   1.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.459  -6.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889  -1.798   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.309  -0.475   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.164  -2.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.657  -4.965   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.967  -7.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.109  -5.996   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.545  13.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.411  -1.050   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.188  -1.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.185  -8.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.122  11.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.305   0.486   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.466  -3.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.646  -8.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.783  -0.421   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.259  -0.637   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.110  12.278   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.489  -4.689   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.155   0.417   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.614  -3.343   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.486  -8.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.459   2.653   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.829   7.569   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.516   8.311   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.983   2.869   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.646   0.040   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.353  -5.084   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.039  13.384   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.867  -1.910   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.370  -0.365   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.906  -7.115   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.418  -3.582   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.314  -1.381   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.687  10.797   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.193  10.423   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.366   7.463   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.460   1.235   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.078   1.163   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.927  -3.086   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.924  -9.892   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.983  -4.314   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.473  -4.621   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.847  -9.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.359   1.008   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.946   1.064   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.229  -5.732   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.677   6.532   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.183   6.158   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.323  -1.344   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.404  -3.871   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.893  -3.798   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.783   8.069   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.834  -0.259   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.683  -2.065   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.923  -3.449   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.431  -6.899   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.697  -5.382   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0       1.184   2.700   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       4.110  -1.781   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0       3.742 -11.197   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      13.405  -2.834   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      -0.797  -6.004   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      10.152  -8.342   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      14.883   1.224   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0      26.505   9.492   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0       3.263  -2.594   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0       5.765   2.052   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0       8.216  -2.415   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0       6.336  -4.661   0.000  0.00  0.00           N+0
HETATM   73  N   UNK     0      24.088   8.886   0.000  0.00  0.00           N+1
HETATM   74  O   UNK     0      18.153   8.952   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      25.462  14.865   0.000  0.00  0.00           O-1
HETATM   76  O   UNK     0       2.356   0.304   0.000  0.00  0.00           O-1
HETATM   77  O   UNK     0       4.206  -4.446   0.000  0.00  0.00           O-1
HETATM   78  O   UNK     0       1.385  -9.948   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      14.054  -5.421   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -3.010  -4.515   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       8.903 -10.699   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      12.409   2.220   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      23.858   5.544   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      19.299   2.989   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      18.867   6.038   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      21.354   8.644   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      17.559   4.297   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      20.608   4.729   0.000  0.00  0.00           O+0
HETATM   89  P   UNK     0      19.083   4.513   0.000  0.00  0.00           P+0
HETATM   90 Co   UNK     0      25.884  16.346   0.000  0.00  0.00          Co+1
HETATM   91  H   UNK     0      16.408   1.440   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.053  -0.381   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.904  -0.229   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.366  -7.090   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.918  -5.039   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      19.574   6.142   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      22.332   5.031   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      21.759   7.587   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.360  -3.651   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      24.104   7.277   0.000  0.00  0.00           H+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   56                                                            
CONECT    5   56                                                            
CONECT    6   57                                                            
CONECT    7   58                                                            
CONECT    8   59                                                            
CONECT    9   60                                                            
CONECT   10   14   31                                                       
CONECT   11   15   32                                                       
CONECT   12   16   33                                                       
CONECT   13   17   34                                                       
CONECT   14   10   38                                                       
CONECT   15   11   41                                                       
CONECT   16   12   42                                                       
CONECT   17   13   43                                                       
CONECT   18   19   47                                                       
CONECT   19   18   57                                                       
CONECT   20   31   37                                                       
CONECT   21   35   44                                                       
CONECT   22   36   40                                                       
CONECT   23   45   58                                                       
CONECT   24   46   59                                                       
CONECT   25   28   67                                                       
CONECT   26   39   74                                                       
CONECT   27   68   73                                                       
CONECT   28    1   25   87   91                                             
CONECT   29    2   48   52                                                  
CONECT   30    3   49   53                                                  
CONECT   31   10   20   75                                                  
CONECT   32   11   36   58   92                                             
CONECT   33   12   48   56   93                                             
CONECT   34   13   49   59   94                                             
CONECT   35   21   54   57   95                                             
CONECT   36   22   32   69                                                  
CONECT   37   20   38   68                                                  
CONECT   38   14   37   73                                                  
CONECT   39   26   51   86   96                                             
CONECT   40   22   56   70                                                  
CONECT   41   15   61   76                                                  
CONECT   42   16   62   77                                                  
CONECT   43   17   63   78                                                  
CONECT   44   21   64   79                                                  
CONECT   45   23   65   80                                                  
CONECT   46   24   66   81                                                  
CONECT   47   18   67   82                                                  
CONECT   48   29   33   70                                                  
CONECT   49   30   34   72                                                  
CONECT   50   51   55   83   97                                             
CONECT   51   39   50   88   98                                             
CONECT   52   29   57   71                                                  
CONECT   53   30   58   69                                                  
CONECT   54   35   60   71   99                                             
CONECT   55   50   73   86  100                                             
CONECT   56    4    5   33   40                                             
CONECT   57    6   19   35   52                                             
CONECT   58    7   23   32   53                                             
CONECT   59    8   24   34   60                                             
CONECT   60    9   54   59   72                                             
CONECT   61   41                                                            
CONECT   62   42                                                            
CONECT   63   43                                                            
CONECT   64   44                                                            
CONECT   65   45                                                            
CONECT   66   46                                                            
CONECT   67   25   47                                                       
CONECT   68   27   37                                                       
CONECT   69   36   53                                                       
CONECT   70   40   48                                                       
CONECT   71   52   54                                                       
CONECT   72   49   60                                                       
CONECT   73   27   38   55                                                  
CONECT   74   26                                                            
CONECT   75   31                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
CONECT   78   43                                                            
CONECT   79   44                                                            
CONECT   80   45                                                            
CONECT   81   46                                                            
CONECT   82   47                                                            
CONECT   83   50                                                            
CONECT   84   89                                                            
CONECT   85   89                                                            
CONECT   86   39   55                                                       
CONECT   87   28   89                                                       
CONECT   88   51   89                                                       
CONECT   89   84   85   87   88                                             
CONECT   91   28                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   39                                                            
CONECT   97   50                                                            
CONECT   98   51                                                            
CONECT   99   54                                                            
CONECT  100   55                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  212    0
END

Synonyms

Value	Source
5-Hydroxybenzimidazolylcob(I)amide	ChEBI

Molecular Formula

C₆₀H₈₄CoN₁₃O₁₅P

Average Mass

1317.316

Monoisotopic Mass

1316.528489

IUPAC Name

lambda1-cobalt(1+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy({[(2R)-1-({1-hydroxy-3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-3H-1lambda5,3-benzodiazol-1-ylium-5-olate

Traditional Name

lambda1-cobalt(1+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy([(2R)-1-({1-hydroxy-3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy)phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-3H-1lambda5,3-benzodiazol-1-ylium-5-olate

CAS Registry Number

Not Available

SMILES

[Co+].[H][C@@](C)(CN=C(O)CC[C@@]1(C)C2=N[C@]([H])([C@]1([H])CC(O)=N)[C@]1(C)NC(=C(C)C3=NC(=CC4=NC(=C2C)[C@@]([H])(CCC([O-])=N)C4(C)C)[C@@]([H])(CCC([O-])=N)[C@]3(C)CC(O)=N)[C@@]([H])(CCC(O)=N)[C@]1(C)CC(O)=N)OP(O)(=O)O[C@]1([H])[C@@]([H])(CO)O[C@]([H])([N+]2=CNC3=C2C=CC([O-])=C3)[C@]1([H])O

InChI Identifier

InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1

InChI Key

CZOAGDFHXVBGHF-NCVPRIERSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Corrinoids

Direct Parent

Cobalamin derivatives

Alternative Parents

Substituents

Cobalamin
Metallotetrapyrrole skeleton
1-ribofuranosylbenzimidazole
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
Benzimidazole
Phenoxide
Dialkyl phosphate
Monosaccharide
Benzenoid
N-substituted imidazole
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Pyrrolidine
Pyrroline
Secondary alcohol
Ketimine
Secondary amine
Azacycle
Oxacycle
Carboximidic acid
Carboximidic acid derivative
Secondary aliphatic amine
Organic transition metal salt
Enamine
Alcohol
Organooxygen compound
Hydrocarbon derivative
Imine
Organic salt
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic cobalt salt
Primary alcohol
Organic nitrogen compound
Organonitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:60494 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-0.22	ChemAxon
pKa (Strongest Acidic)	1.81	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	500.02 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	422.74 m³·mol⁻¹	ChemAxon
Polarizability	129.89 Å³	ChemAxon
Number of Rings	8	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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0016123	5-hydroxybenzimidazolylcob(I)amide	Water	Methanol--corrinoid protein co-methyltransferase	Methylation	RHEA	34755880
MMDBr0016124	Mesna	5-hydroxybenzimidazolylcob(I)amide	Methylcobamide:CoM methyltransferase MtaA	Methylation	RHEA	34755880

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
Archaea/Archaea	Euryarchaeota	1
Archaea	Euryarchaeota	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

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

60494

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 5-hydroxybenzimidazolylcob(I)amide (MMDBc0056382)

MOL for #<Metabolite:0x00007fe295124d08>

3D MOL for #<Metabolite:0x00007fe295124d08>

3D SDF for #<Metabolite:0x00007fe295124d08>

3D-SDF for #<Metabolite:0x00007fe295124d08>

PDB for #<Metabolite:0x00007fe295124d08>

3D PDB for #<Metabolite:0x00007fe295124d08>

SMILES for #<Metabolite:0x00007fe295124d08>

INCHI for #<Metabolite:0x00007fe295124d08>

Structure for #<Metabolite:0x00007fe295124d08>

3D Structure for #<Metabolite:0x00007fe295124d08>