ChEBI
  Marvin  09050514452D          

  6  5  0  0  0  0            999 V2000
    4.3904   -3.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -2.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -3.8889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082   -3.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082   -4.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  5  3  1  0  0  0  0
  1  5  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <ID>
CHEBI:15368

> <NAME>
acrolein

> <DEFINITION>
An enal that is prop-2-ene with an oxo group at position 1.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2434; CHEBI:13720; CHEBI:22214

> <SYNONYM>
Propenal; Acrylic aldehyde; Acrylaldehyde; acrolein; Acrolein

> <IUPAC_NAME>
acrylaldehyde

> <FORMULA>
C3H4O

> <MASS>
56.06326

> <MONOISOTOPIC_MASS>
56.02621

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2

> <INCHIKEY>
HGINCPLSRVDWNT-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
107-02-8

> <REAXYS_REGISTRY_NUMBER>
741856

> <KEGG_COMPOUND_ACCESSION>
C01471

> <METACYC_ACCESSION>
ACROLEIN

> <WIKIPEDIA_ACCESSION>
Acrolein

> <PUBMED_CITATION>
11888018; 16725382; 18023956; 18234483; 18686065; 18823586

$$$$