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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Vanillin
Vanillin synonyms
Vanillin; Vanilla; Vanillic aldehyde; p-vanillin; 4-Formyl-2-methoxyphenol; Benzaldehyde, 4-hydroxy-3-methoxy-; 4-Hydroxy-3-methoxybenzaldehyde; p-hydroxy-m-methoxybenzaldehyde; 4-Hydroxy-m-anisaldehyde; 4-hydroxy-3-methoxybenzaldehyde; p-Hydroxy-m-methoxybenzaldehyde
Graphical representations:
View large 3D structure
Molecular Formula: C8H8O3
Natural Isotopic Abundance Mass: 152.14732
Mono-Isotopic Molecular Masses:
- C12N14: 152.0473441231
- C13N14: 160.0741828255
- C12N15: 152.0473441231
- C13N15: 160.0741828255
InChI string: InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
PubChem Compound (CID): 1183CAS Registry number: 52447-63-9 121-33-5 8014-42-4
Sigma-Aldrich: V2375_SIGMA
ChEBI: CHEBI:18346
ChemBank: NCI60_001085
HSDB: 1027
ChemIDplus: 000121335
ChemSpider: 13876438
EINECS: 204-465-2
CCRIS: 2687
NMRShiftDB: 10008648
EPA DSSTox: 1969
CambridgeSoft Corporation: 10084
ZINC: ZINC02567933
UM-BBD: c0193
KEGG Compound ID: D00091
NCGC: NCGC00091645-01
ChemDB: 3969613
Beilstein Handbook Reference: 4-08-00-01763
FEMA No.: 3107
NIST Chemistry WebBook: 1410779504
MMCD: cq_00508
MDL: MFCD00006942
PDB Compound ID: V55
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)