Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67584
Common Name:	JERVINE
Systematic Name:	(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
RefMet Name:	Jervine
Synonyms:	Iervin; Jerwiny [Polish]; HSDB 3502; 11-Ketocyclopamine [PubChem Synonyms]
Exact Mass:	425.2930 (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:	C27H39NO3
InChIKey:	CLEXYFLHGFJONT-CSELMPSUSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
Massbank MS spectra:	View MS spectra
SMILES:	C[C@H]1CC2[C@H]([C@@H](C)[C@@]3(CC[C@H]4C5CC=C6C[C@H](CC[C@]6(C)[C@H]5C(=O)C4=C3C)O)O2)NC1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	118701031
CHEBI ID:	6088
HMDB ID:	HMDB0253731
KEGG ID:	C10811
Plant Metabolite Hub(Pmhub):	MS000001651

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