RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135732
RefMet name	Convallagenin A
Systematic name	(25S)-spirostan-1beta,3beta,5beta-triol
Synonyms	PubChem Synonyms
Sum Composition	ST 27:2;O5	View other entries in RefMet with this sum composition
Exact mass	448.318875 (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	C27H44O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35128 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H44O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)12-20-18-6-9-26(30)13-17(28)11-22(29)25(26,4)19(18)7-8-24(20,23)3/h15-23 ,28-30H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1
InChIKey	ZUAUXYWVXMTADI-ZRUUGFNHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@@]6(C[C@H](C[C@H]([C@]6(C)[C@H]5CC[C@]34C)O)O)O)O2)OC1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Spirostanols
Distribution of Convallagenin A 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 Convallagenin A
External Links
Pubchem CID	441880
LIPID MAPS	LMST01080034
ChEBI ID	3862
KEGG ID	C08890
EPA CompTox	DTXCID90964162
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)