RefMet Compound Details

MW structure	34864 (View MW Metabolite Database details)
RefMet name	Xeniasterol-a
Systematic name	7beta-acetoxy-ergostan-3beta,5alpha,6beta-triol
SMILES	CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@]1([C@@H]([C@@H]3OC(=O)C)O )O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 30:1;O5	View other entries in RefMet with this sum composition
Exact mass	492.381476 (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	C30H52O5	View other entries in RefMet with this formula
InChI	InChI=1S/C30H52O5/c1-17(2)18(3)8-9-19(4)22-10-11-23-25-24(13-14-28(22,23)6)29(7)15-12-21(32)16-30(29,34)27(33)26(25)35-20(5)31/h17 -19,21-27,32-34H,8-16H2,1-7H3/t18-,19+,21-,22+,23-,24-,25-,26+,27+,28+,29+,30-/m0/s1
InChIKey	YNXOJQVJQLDURD-FCAZEUEMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Ergosterols
Pubchem CID	21636157
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)