RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0058507
RefMet name	(3S)-11-cis-3-Hydroxyretinal
Systematic name	(2E,4Z,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal (3S)-11-cis-3-hydroxyretinal
Synonyms	PubChem Synonyms
Exact mass	300.208930 (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	C20H28O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	29071 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+ /t18-/m0/s1
InChIKey	QPRQNCDEPWLQRO-GQSKFBJNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C(=C\C=C/C(=C/C=O)/C)/C=C/C1=C(C)C[C@@H](CC1(C)C)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	Retinoids
Distribution of (3S)-11-cis-3-Hydroxyretinal 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 (3S)-11-cis-3-Hydroxyretinal
External Links
Pubchem CID	25229574
LIPID MAPS	LMPR01090048
ChEBI ID	52227
KEGG ID	C20428
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)