bmse000612 sinapyl alcohol at BMRB

sinapyl alcohol

Sinapic alcohol; Sinapyl alcohol; SINAPYL-ALCOHOL; 2-Propen-1-ol, 3-(4-hydroxy-3,5-dimethoxyphenyl), (E)-; Sinapoyl alcohol; Sinapyl alcohol, (E); 4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol

Molecular Formula: C11 H14 O4
Natural Isotopic Abundance Mass: 210.22646
Mono-Isotopic Molecular Masses: C12N14: 210.0892089378; C13N14: 221.1261121536; C12N15: 210.0892089378; C13N15: 221.1261121536

sinapyl alcohol

InCHi String:
InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+

canonical SMILES:
COC1=CC(=CC(=C1O)OC)C=CCO
isomeric SMILES:
COC1=CC(=CC(=C1O)OC)/C=C/CO

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenol

PubChem Substance (SID):   85165380   5377   11077995
PubChem Compound (CID):   5280507
KEGG: Compound ID   C02325
CAS Registry IDs:   537-33-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:28813   NMRShiftDB 20040790   BioCyc SINAPYL-ALCOHOL   NIST Chemistry WebBook 4084771789   MMCD cq_01455

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.