Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	64692
Common Name:	Nigranoic acid
Systematic Name:	(2Z,6R)-6-[(1R,3aS,3bS,6S,6aR,7aS,9aR)-6a-(2-carboxyethyl)-3a,9a-dimethyl-6-(prop-1-en-2-yl)dodecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-1-yl]-2-methylhept-2-enoic acid
Synonyms:	3,4-secocycloarta-4(28),24-(Z)-diene-3,26-dioic acid [PubChem Synonyms]
Exact Mass:	470.3396 (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:	C30H46O4
InChIKey:	NJFOSFIPGRXARF-BRTULJEKSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C=C(C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@H]([C@H](C)CC/C=C(/C)\C(=O)O)[C@@]3(C)CC[C@@]32C[C@]13CCC(=O)O
Studies:	-

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External database links:

PubChem CID:	10814237
CHEBI ID:	66626
Plant Metabolite Hub(Pmhub):	MS000056330

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