RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159455
RefMet name	Theasapogenol B
Systematic name	(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
Synonyms	PubChem Synonyms
Exact mass	490.365825 (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	C30H50O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68361 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/ h8,18-24,31-35H,9-16H2,1-7H3/t18-,19?,20?,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
InChIKey	AYDKOFQQBHRXEW-INDJYRKTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@@H](C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]([C@@]2(CO)[C@H]([C@@H]1O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C30 isoprenoids
Distribution of Theasapogenol B 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 Theasapogenol B
External Links
Pubchem CID	89508569
ChEBI ID	2994
KEGG ID	C08931
HMDB ID	HMDB0034525
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)