Structure database (LMSD)

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LM IDLMPR01090022
Common Name9-cis-retinoic acid (W)
Systematic Name-
SynonymsAlitretinoin
Exact Mass
300.2089 (neutral)    Calculate m/z:
FormulaC20H28O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassRetinoids [PR0109]
LIPIDBANK IDVVA0021
PubChem CID449171
KEGG IDC15493
HMDB IDHMDB0002369
CHEBI ID50648
CAYMAN ID14587
InChIKeySHGAZHPCJJPHSC-ZVCIMWCZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h
6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
SMILESC1C(C)(C)C(/C=C/C(=C\C=C\C(\C)=C\C(O)=O)/C)=C(C)CC1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings1Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
343.94Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.60Molar
Refractivity
93.76