RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0042870
RefMet name	Cyclopamine
Systematic name	(3beta23R)-17,23-Epoxyveratraman-3-ol
Synonyms	PubChem Synonyms
Exact mass	411.313729 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C27H41NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	78613 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19 -21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
InChIKey	QASFUMOKHFSJGL-LAFRSMQTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1C[C@@H]2[C@H]([C@@H](C)[C@@]3(CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC4=C3C)O)O2)NC1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Solanidines and alkaloid derivatives
Distribution of Cyclopamine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Cyclopamine
External Links
Pubchem CID	442972
ChEBI ID	4021
KEGG ID	C10798
HMDB ID	HMDB0250664
EPA CompTox	DTXCID70209861
Spectral data for Cyclopamine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)