Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28748
Common Name:	Gypsogenin
Systematic Name:	3beta-hydroxy-23-oxoolean-12-en-28-oic acid
RefMet Name:	Gypsogenin
Synonyms:	Albsapogenin; Astrantiagenin D; Githagenin; Gypsogenin; Gypsophilasapogenin; Gypsophilasaponin; Saponin-gypsophila [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:	QMHCWDVPABYZMC-MYPRUECHSA-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:	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(C=O)[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:	92825
LIPID MAPS ID:	LMPR0106150010
CHEBI ID:	5580
KEGG ID:	C08950
Plant Metabolite Hub(Pmhub):	MS000020328

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