RefMet Compound Details

RefMet ID	RM0022333
MW structure	70590 (View MW Metabolite Database details)
RefMet name	Stylisterol B
Systematic name	(3S,7S,8R,9R,10S,13R,14R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,1R)-1,4,5-trimethylhex-2-enyl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,8-triol
SMILES	CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]3(CC[C@@H](CC3=C[C@@H]([C@@]21O)O)O)CO   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	446.339610 (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	C28H46O4	View other entries in RefMet with this formula
InChI	InChI=1S/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-26(22,5)12-11-24-27(16-29)13-10-21(30)14-20(27)15-25(31)28(23,24)32/h6-7,15,17-1 9,21-25,29-32H,8-14,16H2,1-5H3/b7-6+/t18?,19-,21+,22-,23-,24-,25+,26-,27-,28-/m1/s1
InChIKey	SYIBODKBOJFRIS-AZEALQJHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Ergosterols
Pubchem CID	5282352
ChEBI ID	34984
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)