Structure Database (LMSD)

HO O
Common Name
13-cis-retinoic acid,Isotretinoin
Systematic Name
Synonyms
LM ID
LMPR01090021
Formula
C20H28O2
Exact Mass
Calculate m/z
300.20893
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
SHGAZHPCJJPHSC-XFYACQKRSA-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(O)=O)/C)/C)=C(C)CC1

References

Other Databases

KEGG ID
D00348
HMDB ID
HMDB0006219
CHEBI ID
6067
LIPIDBANK ID
VVA0020
PubChem CID
5282379
Cayman ID
21648
GuidePharm ID
7600

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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Created at
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Updated at
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