Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:06:42 UTC
Update Date2022-08-12 20:09:28 UTC
Metabolite IDMMDBc0055793
Metabolite Identification
Common Namechanoclavine-I
Descriptionchanoclavine-I(1+), also known as isochanoclavin, belongs to the class of organic compounds known as clavines and derivatives. These are hydroxy and dehydro derivatives of 6,8-dimethylergolenes and the corresponding ergolines. Based on a literature review a significant number of articles have been published on chanoclavine-I(1+).
Structure
Synonyms
ValueSource
Chanoclavine-IChEBI
IsochanoclavinMeSH
ChanoclavineMeSH
(4R-(4alpha,5alpha(e)))-Isomer OF chanoclavineMeSH
Chanoclavin-IMeSH
(4R-(4alpha,5beta(Z)))-Isomer OF chanoclavineMeSH
Molecular FormulaC16H21N2O
Average Mass257.356
Monoisotopic Mass257.164839724
IUPAC Name(6R,7R)-7-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]-N-methyl-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraen-6-aminium
Traditional Name(6R,7R)-7-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]-N-methyl-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraen-6-aminium
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\C)CO)[C@]1([H])C2=C3C(C[C@@]1([H])[NH2+]C)=CNC3=CC=C2
InChI Identifier
InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1
InChI KeySAHHMCVYMGARBT-HEESEWQSSA-O