Structure database (LMSD)

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LM IDLMPR01090020
Common NameAll-Trans-3,4-Didehydro-Retinoic acid
Systematic Name-
Synonyms-
Exact Mass
298.1933 (neutral)    Calculate m/z:
FormulaC20H26O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassRetinoids [PR0109]
LIPIDBANK IDVVA0019
PubChem CID447276
HMDB IDHMDB0060092
CHEBI ID133794
InChIKeySYESMXTWOAQFET-YCNIQYBTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-12,14H,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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SMILES
C1C(C)(C)C(/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)=C(C)C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings1Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
341.30Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.38Molar
Refractivity
93.67