Marvin  04131110402D          

  6  5  0  0  0  0            999 V2000
   10.7403  -15.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0271  -16.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3056  -15.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924  -16.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7403  -15.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4554  -16.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <ID>
CHEBI:41607

> <NAME>
crotonaldehyde

> <DEFINITION>
An enal consisting of propene having a formyl group at the 1-position.

> <STAR>
3

> <SYNONYM>
trans-crotonaldehyde; trans-but-2-enal; trans-2-butenaldehyde; trans-2-butenal; propylene aldehyde; methylpropenal; crotylaldehyde; crotonic aldehyde; crotonal; beta-methylacrolein; aldehyde crotonique; 2-Butenal; 1-formylpropene; (E)-crotonaldehyde; (2E)-BUT-2-ENAL; (2E)-but-2-enal

> <IUPAC_NAME>
(2E)-but-2-enal

> <FORMULA>
C4H6O

> <MASS>
70.08980

> <MONOISOTOPIC_MASS>
70.04186

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+

> <INCHIKEY>
MLUCVPSAIODCQM-NSCUHMNNSA-N

> <CAS_REGISTRY_NUMBER>
4170-30-3

> <REAXYS_REGISTRY_NUMBER>
1209254

> <CHEMIDPLUS>
123-73-9

> <KEGG_COMPOUND_ACCESSION>
C19377

> <PDBECHEM_ACCESSION>
CRD

> <PUBMED_CITATION>
20153411; 20672270; 20736172; 21238556; 21306579

$$$$