Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29070
Common Name:	All-trans-13,14-dihydroretinol
Systematic Name:	13,14-dihydroretinol
Synonyms:	13,14-Dihydroretinol [PubChem Synonyms]
Exact Mass:	288.2453 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H32O
InChIKey:	OVBOQVAIYMSUDT-HRYGCDPOSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	Retinoids [PR0109]
SMILES:	C/C(=CC=CC(C)CCO)/C=C/C1=C(C)CCCC1(C)C
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	446798
LIPID MAPS ID:	LMPR01090047
CHEBI ID:	52075
HMDB ID:	HMDB0011618
KEGG ID:	C15492
Chemspider ID:	394057
MetaCyc ID:	CPD-7247
Plant Metabolite Hub(Pmhub):	MS000016197

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	340.43 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.23 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	5.87
Molar Refractivity:	93.73
Fraction sp3 Carbons:	0.60
sp3 Carbons:	12

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y