RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0006111
RefMet name	Anisatin
Systematic name	(9R,10R)-9,10-dihydroxyoctadecanoic acid
Synonyms	PubChem Synonyms
Exact mass	328.115820 (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	C15H20O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70940 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8+, 9+,12+,13+,14+,15-/m1/s1
InChIKey	GEVWHIDSUOMVRI-UMRKJVLKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1C[C@H]([C@]2([C@]31C[C@@H]([C@@](C)([C@]12COC1=O)O)OC(=O)[C@@H]3O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C15 isoprenoids
Distribution of Anisatin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Anisatin
External Links
Pubchem CID	12306850
ChEBI ID	182764
KEGG ID	C09294
HMDB ID	HMDB0302686
EPA CompTox	DTXCID40210707
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)