BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

Coniferyl Alcohol

Coniferyl Alcohol bmse000602 - Data bmse010248 - Data bmse010285 - Data

Coniferyl_alcohol synonyms

2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl), (E)-; Phenol, 4-(3-hydroxy-1-propenyl)-2-methoxy-; 4-(3-Hydroxy-1-propenyl)-2-methoxyphenol; 2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-; Coniferyl alcohol; 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol; 4-[(1E)-3-hydroxy-1-propenyl]-2-methoxyphenol; Coniferol

Wikipedia:

Graphical representations:

coniferyl_alcohol

View large 3D structure

Molecular Formula: C10H12O3

Natural Isotopic Abundance Mass: 180.20048

Mono-Isotopic Molecular Masses:

  • C12N14: 180.0786442515
  • C13N14: 190.1121926295
  • C12N15: 180.0786442515
  • C13N15: 190.1121926295

InChI string: InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+

PubChem Compound (CID): 1549095
CAS Registry number: 458-35-5
ChEBI: CHEBI:17745
ChemSpider: 1266063
NIST: 2958987793
ZINC: ZINC01532694
KEGG Compound ID: C00590
NIST Chemistry WebBook: 2958987793
MMCD: cq_00420

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)