ChEBI


  4  3  0  0  0  0  0  0  0  0  1 V2000
    9.2266   -5.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8748   -5.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5748   -5.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5266   -5.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <ID>
CHEBI:16605

> <NAME>
allyl alcohol

> <DEFINITION>
A propenol in which the C=C bond connects C-2 and C-3. It is has been found in garlic (Allium sativum). Formerly used as a herbicide for the control of various grass and weed seeds.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2604; CHEBI:13763; CHEBI:19765

> <SYNONYM>
Vinylcarbinol; Vinyl carbinol; allyl alcohol; Allyl alcohol; 3-Hydroxypropene; 2-Propenyl alcohol; 2-Propenol; 2-Propen-1-ol

> <IUPAC_NAME>
prop-2-en-1-ol

> <FORMULA>
C3H6O

> <MASS>
58.07914

> <MONOISOTOPIC_MASS>
58.04186

> <CHARGE>
0

> <SMILES>
OCC=C

> <INCHI>
InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2

> <INCHIKEY>
XXROGKLTLUQVRX-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
107-18-6

> <REAXYS_REGISTRY_NUMBER>
605307

> <CHEMIDPLUS>
107-18-6

> <HMDB_ACCESSION>
HMDB0031652

> <KEGG_COMPOUND_ACCESSION>
C02001

> <METACYC_ACCESSION>
ALLYL-ALCOHOL

> <WIKIPEDIA_ACCESSION>
Allyl_alcohol

> <PUBMED_CITATION>
18383315; 24594943

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