Marvin  08300611452D          

  8  7  0  0  0  0            999 V2000
    1.4289   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  2  2  0  0  0  0
  3  5  1  0  0  0  0
  5  7  2  0  0  0  0
  7  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <ID>
CHEBI:36431

> <NAME>
angelic acid

> <DEFINITION>
The (Z)-isomer of 2-methylbut-2-enoic acid. It is found in plant species of the family Apiaceae.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:181829

> <SYNONYM>
Z-2-methylcrotonic acid; Z-2-methyl-2-butenoic acid; cis-2-methyl-2-butenoic acid; cis-2-methyl-2-butenoic acid; cis-2-dimethylcrotonic acid; cis-2,3-dimethylacrylic acid; Angelikasaeure; Angelicasaeure; Angelic acid; alpha-methylisocrotonic acid; acido angelico; acide angelique; 2-methylisocrotonic acid; 2-methyl-2Z-butenoic acid; (Z)-2-methylcrotonic acid

> <IUPAC_NAME>
(2Z)-2-methylbut-2-enoic acid

> <FORMULA>
C5H8O2

> <MASS>
100.11582

> <MONOISOTOPIC_MASS>
100.05243

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-

> <INCHIKEY>
UIERETOOQGIECD-ARJAWSKDSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1720302

> <CAS_REGISTRY_NUMBER>
565-63-9

> <GMELIN_REGISTRY_NUMBER>
1420216

> <REAXYS_REGISTRY_NUMBER>
1720302

> <CHEMIDPLUS>
565-63-9

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020029

> <NIST_CHEMISTRY_WEBBOOK>
565-63-9

> <WIKIPEDIA_ACCESSION>
Angelic_acid

> <PUBMED_CITATION>
720485

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