Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29031
Common Name:	All-Trans-3,4-Didehydro Retinol
Systematic Name:	3,4-didehydro-retinol
RefMet Name:	All-trans-3,4-didehydro retinol
Synonyms:	[PubChem Synonyms]
Exact Mass:	284.2140 (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:	C20H28O
InChIKey:	XWCYDHJOKKGVHC-OVSJKPMPSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	Retinoids [PR0109]
SMILES:	C/C(=CC=CC(=CCO)C)/C=C/C1=C(C)C=CCC1(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6436043
LIPID MAPS ID:	LMPR01090008
CHEBI ID:	132246
HMDB ID:	HMDB0013117
Chemspider ID:	4940721
Plant Metabolite Hub(Pmhub):	MS000107148

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