Structure Database (LMSD)

Common Name
Retinoic Acid
Systematic Name
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2E,4E,6E,8E-tetraenoic acid
Synonyms
  • Tretinoin/All-Trans Retinoic Acid
LM ID
LMPR01090019
Formula
C20H28O2
Exact Mass
Calculate m/z
300.20893
Status
Active
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Classification

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

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
SHGAZHPCJJPHSC-YCNIQYBTSA-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

Other Databases

Wikipedia
Tretinoin
KEGG ID
C00777
HMDB ID
HMDB0001852
CHEBI ID
15367
LIPIDBANK ID
VVA0018
PubChem CID
444795
Cayman ID
11017
PDB ID
REA
GuidePharm ID
2644

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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