Mrv0541 12291306092D          

  9  9  0  0  0  0            999 V2000
   -0.8546   -8.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -9.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -8.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -9.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -8.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -9.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -8.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -8.5973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -7.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  7  8  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <ID>
CHEBI:17169

> <NAME>
benzaldehyde

> <DEFINITION>
An arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3019; CHEBI:13875; CHEBI:22697

> <SYNONYM>
Synthetic oil of bitter almond; Phenylmethanal; Phenylformaldehyde; Ethereal oil of bitter almonds; Benzylaldehyde; Benzoic aldehyde; Benzoic aldehyde; Benzoic acid aldehyde; Benzenemethylal; Benzenecarboxaldehyde; Benzenecarbonal; Benzene carboxaldehyde; Benzene carbaldehyde; Benzanoaldehyde; benzaldehyde; Benzaldehyde; Artificial almond oil

> <IUPAC_NAME>
benzaldehyde

> <FORMULA>
C7H6O

> <MASS>
106.12190

> <MONOISOTOPIC_MASS>
106.04186

> <CHARGE>
0

> <SMILES>
O=Cc1ccccc1

> <INCHI>
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

> <INCHIKEY>
HUMNYLRZRPPJDN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
100-52-7

> <REAXYS_REGISTRY_NUMBER>
471223

> <CHEMIDPLUS>
100-52-7

> <KEGG_COMPOUND_ACCESSION>
C00261

> <KEGG_DRUG_ACCESSION>
D02314

> <METACYC_ACCESSION>
BENZALDEHYDE

> <NIST_CHEMISTRY_WEBBOOK>
100-52-7

> <PDBECHEM_ACCESSION>
HBX

> <WIKIPEDIA_ACCESSION>
Benzaldehyde

> <PUBMED_CITATION>
11943806; 12692643; 12738275; 12746108; 1388821; 15087594; 15658857; 16248550; 16508147; 16557466; 18348134; 20733068; 20878540; 21035797; 21538605; 21773601; 21828928; 23263855

$$$$