Structure database (LMSD)

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LM IDLMPR01090026
Common Nameall-trans-4-oxoretinoic acid
Systematic Name-
Synonyms-
Exact Mass
314.1882 (neutral)    Calculate m/z:
FormulaC20H26O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassRetinoids [PR0109]
LIPIDBANK IDVVA0025
PubChem CID6437063
HMDB IDHMDB0006285
InChIKeyGGCUJPCCTQNTJF-FRCNGJHJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+
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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(=O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings1Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
350.09Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP4.78Molar
Refractivity
94.15