RefMet Compound Details

MW structure	5726 (View MW Metabolite Database details)
RefMet name	Ustilagic acid
Systematic name	16-(O-(4'-O-(3'''-hydroxyhexanoyl)-beta-D-glucopyranosyl-(6'-O-acetyl)-beta-D-glucopyranosyl)-2,15,16-trihydroxy-hexadecanoic acid
SMILES	CCCC(CC(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@@H](COC(=O)C)O[C@H]([C@@H]([C@H]1O)O)OCC(CCCCCCCCC CCCC(C(=O)O)O)O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	784.409271 (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	C36H64O18	View other entries in RefMet with this formula
InChI	InChI=1S/C36H64O18/c1-3-14-22(39)17-27(42)53-33-29(44)28(43)25(18-37)51-36(33)54-32-26(20-49-21(2)38)52-35(31(46)30(32)45)50-19-23 (40)15-12-10-8-6-4-5-7-9-11-13-16-24(41)34(47)48/h22-26,28-33,35-37,39-41,43-46H,3-20H2,1-2H3,(H,47,48)/t22?,23?,24?,25?,26?,28-,2 9+,30-,31?,32-,33?,35-,36+/m1/s1
InChIKey	OUCYENMKGCGOOQ-SYULUIEFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty acyl glycosides
Sub Class	Fatty acyl glycosides
Pubchem CID	52922086
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)