EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:225620 - A-503451 A

ChEBI IDCHEBI:225620
ChEBI NameA-503451 A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H26ClNO3
Net Charge0
Average Mass351.874
Monoisotopic Mass351.16012
SMILESCOC[C@](Cl)(CCC(C)=C(C)C)[C@H]1Cc2cc(C(=O)O)ccc2N1
InChIInChI=1S/C19H26ClNO3/c1-12(2)13(3)7-8-19(20,11-24-4)17-10-15-9-14(18(22)23)5-6-16(15)21-17/h5-6,9,17,21H,7-8,10-11H2,1-4H3,(H,22,23)/t17-,19-/m1/s1
InChIKeyLMVQBWLTOJJHCT-IEBWSBKVSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
A-503451 A (CHEBI:225620) is a indolyl carboxylic acid (CHEBI:46867)
IUPAC Name 
(2R)-2-[(2S)-2-chloro-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid
Manual XrefsDatabases
78438771ChemSpider