Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28745
Common Name:	Gypsogenin 3-O-rhamnosylglucosiduronic acid
Systematic Name:	28-hydroxy-23,28-dioxoolean-12-en-3beta-yl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosiduronic acid
RefMet Name:	Gypsogenin 3-O-rhamnosylglucosiduronic acid
Synonyms:	Gypsogenin 3-O-rhamnosylglucuronide; gypsogenin 3-O-rhamnosylglucuronoside [PubChem Synonyms]
Exact Mass:	792.4296 (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:	C42H64O14
InChIKey:	OLFGQBKWRYLUAQ-KHXUXTKLSA-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]
SMILES:	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@@H]([C@@H](C(=O)O)O[C@H]([C@@H]1O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O)[C@]1(C)C=O)O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	441927
LIPID MAPS ID:	LMPR0106150006
CHEBI ID:	46707
KEGG ID:	C08952
Plant Metabolite Hub(Pmhub):	MS000020330

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