Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71197
Common Name:	Cobinamide
Systematic Name:	cobalt;3-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxo-ethyl)-3,13-bis(3-amino-3-oxo-propyl)-17-[3-[[(2R)-2-hydroxypropyl]amino]-3-oxo-propyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-21-id-8-yl]propanamide
Synonyms:	cob(I)inamide; C05774 [PubChem Synonyms]
Exact Mass:	989.4897 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C48H72CoN11O8
InChIKey:	PXDAWRNZFADHCM-FGSUPGCXSA-M
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:	Metallotetrapyrroles [C0001926]
ClassyFire direct parent:	Metallotetrapyrroles [C0001926]
SMILES:	C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[C@@]3(C)[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)/C(=C(\C)/C4=N/C(=C\C5=N/C(=C(/C)\C1=N2)/[C@@H](CCC(=O)N)C5(C)C)/[C@@H](CCC(=O)N)[C@]4(C)CC(=O)N)/[N-]3)O.[Co]
Studies:	-

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PubChem CID:	118701725
KEGG ID:	C05774
MetaCyc ID:	COBINAMIDE

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y