Structure database (LMSD)

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LM IDLMPR01090008
Common NameAll-Trans-3,4-Didehydro Retinol
Systematic Name3,4-didehydro-retinol
Synonyms-
Exact Mass
284.2140 (neutral)    Calculate m/z:
FormulaC20H28O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassRetinoids [PR0109]
LIPIDBANK IDVVA0002
PubChem CID6436043
HMDB IDHMDB0013117
CHEBI ID132246
InChIKeyXWCYDHJOKKGVHC-OVSJKPMPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,21H,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
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SMILES
C1C(C)(C)C(/C=C/C(=C/C=C/C(=C/CO)/C)/C)=C(C)C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
335.15Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP5.57Molar
Refractivity
93.61