RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153874
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	5726 (Download molfile/View MW Metabolite Database details)
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-IBHJGVIJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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(CCCCCCCCCCCCC(C(=O)O)O)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acyl glycosides
Sub Class	Fatty acyl glycosides
Distribution of Ustilagic acid 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 Ustilagic acid
External Links
Pubchem CID	52922086
LIPID MAPS	LMFA13010033
ChEBI ID	165500
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)