Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 06:27:38 UTC
Update Date2022-08-31 06:39:40 UTC
Metabolite IDMMDBc0015664
Metabolite Identification
Common NameIso-α-cyclopiazonic acid
DescriptionIso-alpha-cyclopiazonic acid, also known as iso-a-cyclopiazonate, belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review very few articles have been published on Iso-alpha-cyclopiazonic acid.
Structure
Synonyms
ValueSource
Iso-a-cyclopiazonateGenerator
Iso-a-cyclopiazonic acidGenerator
Iso-alpha-cyclopiazonateGenerator
Iso-α-cyclopiazonateGenerator
Iso-α-cyclopiazonic acidGenerator
Molecular FormulaC20H20N2O3
Average Mass336.391
Monoisotopic Mass336.147392512
IUPAC Name(2R,3R,9R)-5-acetyl-4-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),4,11(18),12,14-pentaen-6-one
Traditional Name(2R,3R,9R)-5-acetyl-4-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),4,11(18),12,14-pentaen-6-one
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC3=C4C(NC=C4[C@]1([H])[C@@]1([H])N(C(=O)C(C(C)=O)=C1O)C2(C)C)=CC=C3
InChI Identifier
InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17-/m1/s1
InChI KeySZINUGQCTHLQAZ-OAUYIBNBSA-N