RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0140092
RefMet name	Depdecin
Systematic name	2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol
Synonyms	PubChem Synonyms
Exact mass	228.099775 (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	C11H16O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	3106 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H16O5/c1-2-6(13)10-8(15-10)3-4-9-11(16-9)7(14)5-12/h2-4,6-14H,1,5H2/b4-3+/t6-,7-,8+,9+,10+,11+/m1/s1
InChIKey	WWAQOPQUSWZTHG-SHEFQFEDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C[C@H]([C@H]1[C@H](/C=C/[C@H]2[C@H]([C@@H](CO)O)O2)O1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty alcohols
Sub Class	Fatty alcohols
Distribution of Depdecin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Depdecin
External Links
Pubchem CID	5283267
LIPID MAPS	LMFA05000013
ChEBI ID	73749
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)