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CHEBI:30529 - nitritocobalamin

ChEBI IDCHEBI:30529
ChEBI Namenitritocobalamin
Stars
Last Modified26 July 2021
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC62H88CoN14O16P
Net Charge0
Average Mass1375.375
Monoisotopic Mass1374.55723
SMILES[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@]([H])(C)OP(=O)([O-])O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc54)[Co-3]456([O]N=O)[N]1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O
InChIInChI=1S/C62H90N13O14P.Co.HNO2/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;;2-1-3/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);;(H,2,3)/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKeyUUWYBLVKLIHDAU-WZHZPDAFSA-K
Roles Classification
Biological Roles:
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)
nitritocobalamin (CHEBI:30529) is a cobalamins (CHEBI:23334)
nitritocobalamin (CHEBI:30529) is a R-cob(III)alamin (CHEBI:140785)
IUPAC Name 
Coα-[α-(5,6-dimethylbenzimidazolyl)]-Coβ-nitritocobamide
Synonyms  Source
nitritocobalaminIUBMB
vitamin B-12cIUBMB
Vitamin B12cChemIDplus
Registry NumbersSources
CAS:20623-13-6ChemIDplus