CHEBI:15852 - aquacob(III)alamin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name aquacob(III)alamin
ChEBI ID CHEBI:15852
ChEBI ASCII Name aquacob(III)alamin
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:13851, CHEBI:22589, CHEBI:2794
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C62H90CoN13O15P
Net Charge +1
Average Mass 1347.36310
Monoisotopic Mass 1346.57434
InChI 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
InChIKey YOZNUFWCRFCGIH-WZHZPDAFSA-L
SMILES [H][O+]([H])[Co-3]1234N5C6=C(C)C7=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[n+]4c4cc(C)c(C)cc34)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Biological Role(s): 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.
(via B vitamin )
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).
(via corrinoid )
Application(s): 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.
(via B vitamin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 hydroxocobalamin (CHEBI:27786) is conjugate base of aquacob(III)alamin (CHEBI:15852)
IUPAC Name
Coα-[α-(5,6-dimethylbenzimidazolyl)]-Coβ-aquacobamide
Synonyms Sources
Aquacob(III)alamin KEGG COMPOUND
aquacob(III)alamin UniProt
Aquacobalamin KEGG COMPOUND
aquacobalamin CBN
H2OCbl ChEBI
vitamin B-12a CBN
Manual Xrefs Databases
AQUACOBIIIALAMIN MetaCyc
C00992 KEGG COMPOUND
HMDB0003458 HMDB
View more database links
Registry Numbers Types Sources
13422-52-1 CAS Registry Number KEGG COMPOUND
13422-52-1 CAS Registry Number ChemIDplus
Last Modified
26 July 2021