ChEBI


 17 17  0  0  1  0  0  0  0  0  1 V2000
   12.2726  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726  -11.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1207   -9.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1207  -12.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9689  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9689  -11.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8171  -12.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6653  -11.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134  -12.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6653  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4244   -9.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5762  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280   -9.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4244   -8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2725   -7.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1207   -8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2725   -6.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
  7  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 11 14  1  1  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <ID>
CHEBI:469

> <NAME>
1'-acetoxychavicol acetate

> <DEFINITION>
An  acetate ester that is chavicol acetate substituted by an acetoxy group at position 1'.

> <STAR>
3

> <SYNONYM>
1'-Acetoxychavicol acetate; (alphaS)-4-(Acetyloxy)-alpha-ethenylbenzenemethanol

> <IUPAC_NAME>
(1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate

> <FORMULA>
C13H14O4

> <MASS>
234.24786

> <MONOISOTOPIC_MASS>
234.08921

> <CHARGE>
0

> <SMILES>
CC(=O)O[C@@H](C=C)c1ccc(OC(C)=O)cc1

> <INCHI>
InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1

> <INCHIKEY>
JAMQIUWGGBSIKZ-ZDUSSCGKSA-N

> <CAS_REGISTRY_NUMBER>
52946-22-2

> <REAXYS_REGISTRY_NUMBER>
2376729

> <CHEMIDPLUS>
52946-22-2

> <KEGG_COMPOUND_ACCESSION>
C10426

> <KNAPSACK_ACCESSION>
C00002711

> <PUBMED_CITATION>
15899834; 24480522; 25301089

$$$$