Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28743
Common Name:	Oleanolic acid
Systematic Name:	3beta-hydroxyolean-12-en-28-oic acid
RefMet Name:	Oleanolic acid
Synonyms:	Astrantiagenin C; Caryophyllin; Giganteumgenin C; Oleanic acid; Virgaureagenin B [PubChem Synonyms]
Exact Mass:	456.3603 (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:	C30H48O3
InChIKey:	MIJYXULNPSFWEK-GTOFXWBISA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C30 isoprenoids (triterpenes) [PR0106]
LIPID MAPS level4class:	Oleanane triterpenoids [LMPR010615]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]2C1)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10494
LIPID MAPS ID:	LMPR0106150004
CHEBI ID:	37659
HMDB ID:	HMDB0002364
KEGG ID:	C17148
Chemspider ID:	10062
MetaCyc ID:	CPD-9459
NP-MRD ID(NMR):	NP0000372
Plant Metabolite Hub(Pmhub):	MS000004694

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