bmse000077 Coumarin at BMRB

Coumarin

2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone; Cumarin; Benzo-alpha-pyrone; 5,6-Benzo-2-pyrone; Tonka bean camphor; Benzo-a-pyrone; cis-o-Coumaric acid anhydride; Coumarine; Rattex; o-Hydroxycinnamic lactone; o-Hydroxycinnamic acid lactone

Molecular Formula: C9 H6 O2
Natural Isotopic Abundance Mass: 146.1427400000
Mono-Isotopic Molecular Masses: C12N14: 146.036779437; C13N14: 155.066972977; C12N15: 146.036779437; C13N15: 155.066972977

Coumarin

InCHi String:
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

isomeric and canonical SMILES:
C1=CC=C2C(=C1)C=CC(=O)O2

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
chromen-2-one

PubChem Substance (SID):   85164923   150090   8144
PubChem Compound (CID):   323
KEGG: Compound ID   C05851
CAS Registry IDs:   91-64-5
PDB Chemical Component   COU
Miscellaneous Databases and IDs:   CHEBI 28794   CCRIS 181   Beilstein Handbook Reference 5-17-10-00143   NSC 8774   EINECS 202-086-7   HSDB 1623

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.