ChEBI
  Marvin  01090614232D          

 13 13  0  0  0  0            999 V2000
    7.1568  -21.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424  -22.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278  -21.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278  -21.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134  -20.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989  -21.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989  -21.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134  -22.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134  -19.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278  -19.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134  -23.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424  -19.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278  -18.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <ID>
CHEBI:28111

> <NAME>
(4-hydroxy-3-methoxyphenyl)acetaldehyde

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20107; CHEBI:1574

> <SYNONYM>
homovanillin; HMPAL; 4-hydroxy-3-methoxybenzeneacetaldehyde; 3-Methoxy-4-hydroxyphenylacetaldehyde; (4-Hydroxy-3-methoxyphenyl)acetaldehyde

> <IUPAC_NAME>
(4-hydroxy-3-methoxyphenyl)acetaldehyde

> <FORMULA>
C9H10O3

> <MASS>
166.17390

> <MONOISOTOPIC_MASS>
166.06299

> <CHARGE>
0

> <SMILES>
[H]C(=O)Cc1ccc(O)c(OC)c1

> <INCHI>
InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3

> <INCHIKEY>
GOQGGGANVKPMNH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1950767

> <CAS_REGISTRY_NUMBER>
5703-24-2

> <CHEMIDPLUS>
5703-24-2

> <KEGG_COMPOUND_ACCESSION>
C05581

> <NIST_CHEMISTRY_WEBBOOK>
5703-24-2

$$$$