Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52200
Common Name:	Oleanolic acid 3-O-beta-D-glucosiduronic acid
Systematic Name:	28-hydroxy-28-oxoolean-12-en-3beta-yl beta-D-glucopyranosiduronic acid
Synonyms:	3-O-(beta-D-Glucopyranuronosyl)oleanolic acid; Calenduloside E; Glycoside St-E; Momordin Ib; Polysciasaponin P7; Silphioside F; oleanolic acid 3-O-glucuronide [PubChem Synonyms]
Exact Mass:	632.3924 (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:	C36H56O9
InChIKey:	IUCHKMAZAWJNBJ-RCYXVVTDSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
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]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)[C@@H]2C1)C(=O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	176079
LIPID MAPS ID:	LMPR0106150003
CHEBI ID:	37658
HMDB ID:	HMDB0302778
PhytoHub ID:	PHUB000182

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.