Structure Database (LMSD)

Common Name
9-cis-retinoic acid
Systematic Name
Synonyms
  • Alitretinoin
LM ID
LMPR01090022
Formula
C20H28O2
Exact Mass
Calculate m/z
300.20893
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
Retinoids [PR0109]

String Representations

InChiKey (Click to copy)
SHGAZHPCJJPHSC-ZVCIMWCZSA-N
InChi (Click to copy)
InChI=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/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(=C\C=C\C(\C)=C\C(O)=O)/C)=C(C)CC1

Other Databases

Wikipedia
Alitretinoin
KEGG ID
C15493
HMDB ID
HMDB0002369
CHEBI ID
50648
LIPIDBANK ID
VVA0021
PubChem CID
449171
Cayman ID
14587
PDB ID
9CR
GuidePharm ID
2645

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 343.94
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.60
Molar Refractivity 93.76

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Updated at
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