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CHEBI:15852 - aquacob(III)alamin

ChEBI IDCHEBI:15852
ChEBI Nameaquacob(III)alamin
Stars
Secondary ChEBI IDsCHEBI:2794, CHEBI:13851, CHEBI:22589
Last Modified26 July 2021
DownloadsMolfile
FormulaC62H90CoN13O15P
Net Charge+1
Average Mass1347.385
Monoisotopic Mass1346.57434
SMILES[H][O+]([H])[Co-3]1234[N]5C6=C(C)C7=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@](C)([C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]2[C@@H](O)[C@H](O[C@@H]2CO)n2c[n+]4c3cc(C)c(C)cc32)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O
InChIInChI=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
InChIKeyYOZNUFWCRFCGIH-WZHZPDAFSA-L
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
water-soluble vitamin (role)  Any vitamin that dissolves in water and readily absorbed into tissues for immediate use. Unlike the fat-soluble vitamins, they are not stored in the body and need to be replenished regularly in the diet and will rarely accumulate to toxic levels since they are quickly excreted from the body via urine.
cofactor  An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group).
Application:
nutraceutical  A product in capsule, tablet or liquid form that provide essential nutrients, such as a vitamin, an essential mineral, a protein, an herb, or similar nutritional substance.
ChEBI Ontology
Outgoing Relation(s)
aquacob(III)alamin (CHEBI:15852) has role human metabolite (CHEBI:77746)
aquacob(III)alamin (CHEBI:15852) is a cob(III)alamins (CHEBI:23333)
aquacob(III)alamin (CHEBI:15852) is a R-cob(III)alamin (CHEBI:140785)
aquacob(III)alamin (CHEBI:15852) is conjugate acid of hydroxocobalamin (CHEBI:27786)
Incoming Relation(s)
hydroxocobalamin (CHEBI:27786) is conjugate base of aquacob(III)alamin (CHEBI:15852)
IUPAC Name 
Coα-[α-(5,6-dimethylbenzimidazolyl)]-Coβ-aquacobamide
Synonyms  Source
Aquacob(III)alaminKEGG COMPOUND
AquacobalaminKEGG COMPOUND
vitamin B-12aIUBMB
aquacobalaminIUBMB
H2OCblChEBI
UniProt Name  Source
aquacob(III)alaminUniProt
Manual XrefsDatabases
C00992KEGG COMPOUND
HMDB0003458HMDB
AQUACOBIIIALAMINMetaCyc
Registry NumbersSources
CAS:13422-52-1KEGG COMPOUND
CAS:13422-52-1ChemIDplus