Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35183
Common Name:	Nuatigenin
Systematic Name:	22S,25S-furospirost-5-en-3beta,26-diol
RefMet Name:	Nuatigenin
Synonyms:	[PubChem Synonyms]
Exact Mass:	430.3083 (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:	C27H42O4
InChIKey:	NELZMZLNTYWIPD-MLBSDYKWSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Furospirostanols and derivatives [ST0109]
SMILES:	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O)O[C@@]21CC[C@@](C)(CO)O2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440453
LIPID MAPS ID:	LMST01090001
CHEBI ID:	15574
HMDB ID:	HMDB0301755
KEGG ID:	C04715
MetaCyc ID:	20S22S25S-2225-EPOXYFUROST
EPA CompTox DB:	DTXCID90964066
Plant Metabolite Hub(Pmhub):	MS000018470

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