A-503451 A (CHEBI:225620)

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

ChEBI Name	A-503451 A

ChEBI ID	CHEBI:225620

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C19H26ClNO3

Net Charge

Average Mass

351.870

Monoisotopic Mass

351.16012

InChI

InChI=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

InChIKey

LMVQBWLTOJJHCT-IEBWSBKVSA-N

SMILES

Cl[C@@]([C@@H]1NC=2C=CC(=CC2C1)C(=O)O)(COC)CCC(=C(C)C)C

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

ChEBI Ontology
Outgoing	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