Isotretinoin

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Systematic / IUPAC Name: (2Z,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

ID: Reference1177

Other Names: 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)2-cis-4-trans-6-trans-8-trans-nonatetraenoic acid;
13-cis-Retinoic acid;
Accutane;
Claravis;
Roaccutane ; more

Formula: C20H28O2

Class: Therapeutics/Prescription Drugs Endogenous Metabolites

Spectral Data

Isotretinoin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 73
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 4/26/2017 7:00:10 AM
View Mass Spec Data > >

Identificators

InChI 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-
InChI Key SHGAZHPCJJPHSC-XFYACQKRSA-N
Canonical SMILES
CAS 4759482
Splash
Other Names 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)2-cis-4-trans-6-trans-8-trans-nonatetraenoic acid;
13-cis-Retinoic acid;
Accutane;
Claravis;
Roaccutane;
Amnesteem;
Neovitamin A acid;
Isotrex;
Teriosal;
Sotret;
Roaccutan;
Roacutan;
Retinoic acid, 13-cis-;
(7E,9E,11E,13Z)-Retinoic acid;
cis-Retinoate

In Other Databases

ChEBI CHEBI:6067
ChemSpider 4445539
ChemIDPlus 004759482; 097950179
Wikipedia Isotretinoin
KEGG D00348; C07058
PubChem 5282379
ChEMBL CHEMBL547
HMDb HMDB06219