MiMeDB: Showing metabocard for Aquacobalamin (MMDBc0029714)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:38:42 UTC

Update Date

2022-08-31 17:13:07 UTC

Metabolite ID

MMDBc0029714

Metabolite Identification

Common Name

Aquacobalamin

Description

Aquacobalamin and the thiolate forms of glutathione are the precursors of glutathionylcobalamin (GSCbl, a precursor to the formation of the two coenzyme forms of vitamin B(12), adenosylcobalamin and methylcobalamin). Under biological conditions the formation of GSCbl from aquacobalamin and glutathione is essentially irreversible; upon entering cells, any free (protein-unbound) aquacobalamin could be rapidly and irreversibly converted to GSCbl. (PMID: 15476387 )Aquacobalamin is reduced to cob(II)alamin by Methionine synthase reductse (MSR) in the presence of NADPH, and this reduction leads to stimulation of the conversion of apomethionine synthase and aquacobalamin to methionine synthase holoenzyme. (PMID: 16769880 )

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305022218262D          

102107  0  0  0  0            999 V2000
   -2.4641    7.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    5.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9449   -2.5708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -5.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    1.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    6.9835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -1.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1728    1.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    2.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    2.1050    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9978    0.0000    0.0000 Co  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 19 18  1  0  0  0  0
 29  1  1  0  0  0  0
 29 20  2  0  0  0  0
 30  2  1  0  0  0  0
 30 21  2  0  0  0  0
 30 29  1  0  0  0  0
 31  3  1  6  0  0  0
 31 26  1  0  0  0  0
 32  4  1  4  0  0  0
 33  5  1  4  0  0  0
 34 12  1  6  0  0  0
 35 13  1  1  0  0  0
 36 14  1  6  0  0  0
 37 22  1  1  0  0  0
 38 23  2  0  0  0  0
 38 34  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 40 39  2  0  0  0  0
 41 27  1  6  0  0  0
 23 42  1  4  0  0  0
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 53 52  1  0  0  0  0
 54 32  1  0  0  0  0
 55 33  1  0  0  0  0
 56 37  1  0  0  0  0
 57 52  1  0  0  0  0
 58  6  1  0  0  0  0
 58  7  1  0  0  0  0
 58 35  1  0  0  0  0
 58 42  1  0  0  0  0
 59  8  1  0  0  0  0
 59 19  1  0  0  0  0
 59 37  1  0  0  0  0
 59 54  1  0  0  0  0
 60  9  1  6  0  0  0
 60 24  1  1  0  0  0
 60 34  1  0  0  0  0
 60 55  1  0  0  0  0
 61 10  1  6  0  0  0
 61 25  1  1  0  0  0
 61 36  1  0  0  0  0
 62 11  1  6  0  0  0
 62 56  1  0  0  0  0
 62 61  1  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 47  2  0  0  0  0
 68 48  2  0  0  0  0
 69 26  1  4  0  0  0
 69 49  2  0  0  0  0
 70 28  1  0  0  0  0
 70 39  1  0  0  0  0
 71 38  1  0  0  0  0
 71 55  2  0  0  0  0
 72 42  2  0  0  0  0
 72 50  1  0  0  0  0
 73 54  2  0  0  0  0
 73 56  1  0  0  0  0
 74 51  1  0  0  0  0
 74 62  1  0  0  0  0
 75 28  2  0  0  0  0
 75 40  1  0  0  0  0
 57 75  1  1  0  0  0
 76 27  1  0  0  0  0
 77 43  1  0  0  0  0
 78 44  1  0  0  0  0
 79 45  1  0  0  0  0
 80 46  1  0  0  0  0
 81 47  1  0  0  0  0
 82 48  1  0  0  0  0
 83 49  1  0  0  0  0
 52 84  1  1  0  0  0
 87 41  1  0  0  0  0
 87 57  1  0  0  0  0
 88 31  1  0  0  0  0
 53 89  1  1  0  0  0
 90 85  1  0  0  0  0
 90 86  2  0  0  0  0
 90 88  1  0  0  0  0
 90 89  1  0  0  0  0
 31 93  1  1  0  0  0
 34 94  1  1  0  0  0
 35 95  1  6  0  0  0
 36 96  1  1  0  0  0
 37 97  1  6  0  0  0
 41 98  1  1  0  0  0
 52 99  1  6  0  0  0
 53100  1  6  0  0  0
101 56  1  0  0  0  0
 57102  1  6  0  0  0
M  CHG  5  75   1  77  -1  78  -1  79  -1  91   3
M  END


  Mrv1652305022218262D          

102107  0  0  0  0            999 V2000
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    3.6224   -2.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -5.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -3.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    4.2189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4636    3.5198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6618   -0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -2.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552    4.8515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3907   -1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6483   -3.8481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8489   -1.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449   -2.5708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -5.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    1.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5844   -1.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    0.9474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1308   -1.1061    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3279   -6.1505    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1962   -3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593   -3.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -4.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974    4.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    1.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    2.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    4.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    1.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    2.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    2.1050    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9978    0.0000    0.0000 Co  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019   -0.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -3.9504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637   -2.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654    2.9015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985    3.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    2.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    5.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 13  1  0  0  0  0
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 29  1  1  0  0  0  0
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 31 26  1  0  0  0  0
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 33  5  1  4  0  0  0
 34 12  1  6  0  0  0
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 39 20  1  0  0  0  0
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 59  8  1  0  0  0  0
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 59 37  1  0  0  0  0
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 60  9  1  6  0  0  0
 60 24  1  1  0  0  0
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 60 55  1  0  0  0  0
 61 10  1  6  0  0  0
 61 25  1  1  0  0  0
 61 36  1  0  0  0  0
 62 11  1  6  0  0  0
 62 56  1  0  0  0  0
 62 61  1  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 47  2  0  0  0  0
 68 48  2  0  0  0  0
 69 26  1  4  0  0  0
 69 49  2  0  0  0  0
 70 28  1  0  0  0  0
 70 39  1  0  0  0  0
 71 38  1  0  0  0  0
 71 55  2  0  0  0  0
 72 42  2  0  0  0  0
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 73 56  1  0  0  0  0
 74 51  1  0  0  0  0
 74 62  1  0  0  0  0
 75 28  2  0  0  0  0
 75 40  1  0  0  0  0
 57 75  1  1  0  0  0
 76 27  1  0  0  0  0
 77 43  1  0  0  0  0
 78 44  1  0  0  0  0
 79 45  1  0  0  0  0
 80 46  1  0  0  0  0
 81 47  1  0  0  0  0
 82 48  1  0  0  0  0
 83 49  1  0  0  0  0
 52 84  1  1  0  0  0
 87 41  1  0  0  0  0
 87 57  1  0  0  0  0
 88 31  1  0  0  0  0
 53 89  1  1  0  0  0
 90 85  1  0  0  0  0
 90 86  2  0  0  0  0
 90 88  1  0  0  0  0
 90 89  1  0  0  0  0
 31 93  1  1  0  0  0
 34 94  1  1  0  0  0
 35 95  1  6  0  0  0
 36 96  1  1  0  0  0
 37 97  1  6  0  0  0
 41 98  1  1  0  0  0
 52 99  1  6  0  0  0
 53100  1  6  0  0  0
101 56  1  0  0  0  0
 57102  1  6  0  0  0
M  CHG  5  75   1  77  -1  78  -1  79  -1  91   3
M  END
> <DATABASE_ID>
MMDBc0029714

> <DATABASE_NAME>
MIME

> <SMILES>
O.[Co+3].[H][C@@](C)(CN=C(O)CCC1(C)C2=NC([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=C(C)C(C)=C3)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59?,60+,61+,62+;;/m1../s1

> <INCHI_KEY>
YOZNUFWCRFCGIH-JHUHWLDHSA-L

> <FORMULA>
C62H90CoN13O15P

> <MOLECULAR_WEIGHT>
1347.384

> <EXACT_MASS>
1346.574342

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
43.96482495855503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cobalt(3+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy({[(2R)-1-({1-hydroxy-3-[(1R,3R,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]-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium hydrate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
1.1086597925282549

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
4.944610527293002

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8091777127095998

> <JCHEM_POLAR_SURFACE_AREA>
479.79000000000013

> <JCHEM_REFRACTIVITY>
430.83759999999967

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cobalt(3+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy([(2R)-1-({1-hydroxy-3-[(1R,3R,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]-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium hydrate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-MAY-22         0                                  
HETATM    1  C   UNK     0      -4.600  13.704   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.811  10.631   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.289   4.361   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.561   0.796   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.762  -6.621   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.331  -2.082   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.912  -0.759   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.943  -2.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.564  -5.249   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.746  -7.289   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.888  -6.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.631  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.967  -1.954   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.036  -8.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.526   0.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.246  -3.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.575  -8.815   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.563  -0.704   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.038  -0.920   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.939  13.521   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.150  10.448   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.268  -4.972   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.066   0.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.834  -3.627   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.266  -8.722   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.663   1.721   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.540   5.956   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.651  11.731   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.322  12.845   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.428  11.308   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.714   2.933   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.425  -0.244   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.868  -5.368   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.354  -2.193   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.150  -0.648   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.315  -7.399   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.197  -3.866   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.907  -1.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.661  12.662   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.766  11.125   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.359   6.945   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.761   0.951   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.803   1.062   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.293  -3.370   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.296 -10.176   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.762  -4.598   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.694  -4.904   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.626  -9.443   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.138   0.724   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.725   0.780   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.991  -6.016   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.048   7.875   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.865   6.570   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.102  -1.628   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.817  -4.155   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.672  -4.082   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.036   9.056   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.387  -0.543   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.463  -2.349   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.298  -3.732   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.210  -7.183   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.476  -5.666   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      -7.698   2.599   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      -2.015  -4.730   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      -4.835 -10.231   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0       7.185  -3.117   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      -9.230  -4.799   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0       2.682 -10.983   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0       6.188   1.937   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0       0.833  13.036   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      -2.958  -2.877   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0      -0.456   1.768   0.000  0.00  0.00           N+0
HETATM   73  N   UNK     0       1.995  -2.699   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0       0.115  -4.945   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0       0.662  10.550   0.000  0.00  0.00           N+1
HETATM   76  O   UNK     0       4.987   6.484   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -9.187   0.386   0.000  0.00  0.00           O-1
HETATM   78  O   UNK     0      -2.111  -2.065   0.000  0.00  0.00           O-1
HETATM   79  O   UNK     0      -2.479 -11.481   0.000  0.00  0.00           O-1
HETATM   80  O   UNK     0       7.833  -5.705   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -7.017  -6.288   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       3.931  -8.626   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       8.663   0.940   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -1.488   7.981   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       0.027   2.980   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       2.452   4.879   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       2.465   8.481   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       2.189   2.717   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       0.290   5.142   0.000  0.00  0.00           O+0
HETATM   90  P   UNK     0       1.240   3.929   0.000  0.00  0.00           P+0
HETATM   91 Co   UNK     0      13.063   0.000   0.000  0.00  0.00          Co+3
HETATM   92  O   UNK     0       0.000 -14.561   0.000  0.00  0.00           O+0
HETATM   93  H   UNK     0       5.239   3.149   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.168  -0.665   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.684  -0.513   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.854  -7.374   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.226  -5.406   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.549   5.416   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.744   6.554   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.419   5.133   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.953  -5.596   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.465   9.401   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   58                                                            
CONECT    7   58                                                            
CONECT    8   59                                                            
CONECT    9   60                                                            
CONECT   10   61                                                            
CONECT   11   62                                                            
CONECT   12   15   34                                                       
CONECT   13   16   35                                                       
CONECT   14   17   36                                                       
CONECT   15   12   43                                                       
CONECT   16   13   44                                                       
CONECT   17   14   45                                                       
CONECT   18   19   49                                                       
CONECT   19   18   59                                                       
CONECT   20   29   39                                                       
CONECT   21   30   40                                                       
CONECT   22   37   46                                                       
CONECT   23   38   42                                                       
CONECT   24   47   60                                                       
CONECT   25   48   61                                                       
CONECT   26   31   69                                                       
CONECT   27   41   76                                                       
CONECT   28   70   75                                                       
CONECT   29    1   20   30                                                  
CONECT   30    2   21   29                                                  
CONECT   31    3   26   88   93                                             
CONECT   32    4   50   54                                                  
CONECT   33    5   51   55                                                  
CONECT   34   12   38   60   94                                             
CONECT   35   13   50   58   95                                             
CONECT   36   14   51   61   96                                             
CONECT   37   22   56   59   97                                             
CONECT   38   23   34   71                                                  
CONECT   39   20   40   70                                                  
CONECT   40   21   39   75                                                  
CONECT   41   27   53   87   98                                             
CONECT   42   23   58   72                                                  
CONECT   43   15   63   77                                                  
CONECT   44   16   64   78                                                  
CONECT   45   17   65   79                                                  
CONECT   46   22   66   80                                                  
CONECT   47   24   67   81                                                  
CONECT   48   25   68   82                                                  
CONECT   49   18   69   83                                                  
CONECT   50   32   35   72                                                  
CONECT   51   33   36   74                                                  
CONECT   52   53   57   84   99                                             
CONECT   53   41   52   89  100                                             
CONECT   54   32   59   73                                                  
CONECT   55   33   60   71                                                  
CONECT   56   37   62   73  101                                             
CONECT   57   52   75   87  102                                             
CONECT   58    6    7   35   42                                             
CONECT   59    8   19   37   54                                             
CONECT   60    9   24   34   55                                             
CONECT   61   10   25   36   62                                             
CONECT   62   11   56   61   74                                             
CONECT   63   43                                                            
CONECT   64   44                                                            
CONECT   65   45                                                            
CONECT   66   46                                                            
CONECT   67   47                                                            
CONECT   68   48                                                            
CONECT   69   26   49                                                       
CONECT   70   28   39                                                       
CONECT   71   38   55                                                       
CONECT   72   42   50                                                       
CONECT   73   54   56                                                       
CONECT   74   51   62                                                       
CONECT   75   28   40   57                                                  
CONECT   76   27                                                            
CONECT   77   43                                                            
CONECT   78   44                                                            
CONECT   79   45                                                            
CONECT   80   46                                                            
CONECT   81   47                                                            
CONECT   82   48                                                            
CONECT   83   49                                                            
CONECT   84   52                                                            
CONECT   85   90                                                            
CONECT   86   90                                                            
CONECT   87   41   57                                                       
CONECT   88   31   90                                                       
CONECT   89   53   90                                                       
CONECT   90   85   86   88   89                                             
CONECT   93   31                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   41                                                            
CONECT   99   52                                                            
CONECT  100   53                                                            
CONECT  101   56                                                            
CONECT  102   57                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  214    0
END

Synonyms

Value

Source

Cobalt(3+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy({[(2R)-1-({1-hydroxy-3-[(1R,3R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carboximidatoethyl)-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,.1,.1,]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]-5,6-dimethyl-3H-1,3-benzodiazol-1-ylium hydric acid

Generator

Molecular Formula

C₆₂H₉₀CoN₁₃O₁₅P

Average Mass

1347.3631

Monoisotopic Mass

1346.574895981

IUPAC Name

cobalt(3+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy({[(2R)-1-({1-hydroxy-3-[(1R,3R,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]-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium hydrate

Traditional Name

cobalt(3+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy([(2R)-1-({1-hydroxy-3-[(1R,3R,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]-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium hydrate

CAS Registry Number

13422-52-1

SMILES

O.[Co+3].[H][C@@](C)(CN=C(O)CCC1(C)C2=NC([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=C(C)C(C)=C3)[C@]1([H])O

InChI Identifier

InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2

InChI Key

YOZNUFWCRFCGIH-UHFFFAOYSA-L

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	2.93	ALOGPS
logP	1.11	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	479.79 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	430.84 m³·mol⁻¹	ChemAxon
Polarizability	43.96 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)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	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
MMDBr0000449	Aquacobalamin	Cob(II)alamin	Not Available		VMH	14633777

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	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Carmel R, Green R, Rosenblatt DS, Watkins D: Update on cobalamin, folate, and homocysteine. Hematology Am Soc Hematol Educ Program. 2003:62-81. doi: 10.1182/asheducation-2003.1.62. [PubMed:14633777 ]
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 Aquacobalamin (MMDBc0029714)

MOL for #<Metabolite:0x00007fecfd865d48>

3D MOL for #<Metabolite:0x00007fecfd865d48>

3D SDF for #<Metabolite:0x00007fecfd865d48>

3D-SDF for #<Metabolite:0x00007fecfd865d48>

PDB for #<Metabolite:0x00007fecfd865d48>

3D PDB for #<Metabolite:0x00007fecfd865d48>

SMILES for #<Metabolite:0x00007fecfd865d48>

INCHI for #<Metabolite:0x00007fecfd865d48>

Structure for #<Metabolite:0x00007fecfd865d48>

3D Structure for #<Metabolite:0x00007fecfd865d48>