ChEBI
  Marvin  09070515212D          

 11 11  0  0  0  0            999 V2000
    7.7296   -1.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299   -2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -1.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033   -3.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784   -2.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574   -2.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068   -0.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 10  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <ID>
CHEBI:15621

> <NAME>
(4-hydroxyphenyl)acetaldehyde

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12012; CHEBI:10899; CHEBI:1872; CHEBI:20417

> <SYNONYM>
pOH-Ph-CH2CHO; p-Hydroxyphenylacetaldehyde; 4-Hydroxyphenylacetaldehyde; 2-(4-Hydroxyphenyl)acetaldehyde; (4-hydroxyphenyl)acetaldehyde

> <IUPAC_NAME>
(4-hydroxyphenyl)acetaldehyde

> <FORMULA>
C8H8O2

> <MASS>
136.14792

> <MONOISOTOPIC_MASS>
136.05243

> <CHARGE>
0

> <SMILES>
[H]C(=O)Cc1ccc(O)cc1

> <INCHI>
InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2

> <INCHIKEY>
IPRPPFIAVHPVJH-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
7339-87-9

> <CHEMIDPLUS>
7339-87-9

> <KEGG_COMPOUND_ACCESSION>
C03765

$$$$