Mrv0541 03241415522D          

 15 15  0  0  0  0            999 V2000
    3.5078    0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933   -0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933   -0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802   -0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    1.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    0.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -0.9041    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
  4 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <ID>
CHEBI:44235

> <NAME>
3-(3,4-dimethoxyphenyl)propanoic acid

> <DEFINITION>
A monocarboxylic acid that is propanoic acid substituted by a 3,4-dimethoxyphenyl group at position 3.

> <STAR>
3

> <SYNONYM>
3-(3,4-dimethoxyphenyl)propionic acid; 3,4-dimethoxy-alpha-beta-dihydrocinnamic acid

> <IUPAC_NAME>
3-(3,4-dimethoxyphenyl)propanoic acid

> <FORMULA>
C11H14O4

> <MASS>
210.22650

> <MONOISOTOPIC_MASS>
210.08921

> <CHARGE>
0

> <SMILES>
COc1ccc(CCC(O)=O)cc1OC

> <INCHI>
InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)

> <INCHIKEY>
LHHKQWQTBCTDQM-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2107-70-2

> <REAXYS_REGISTRY_NUMBER>
2696272

> <CHEMIDPLUS>
2107-70-2

> <NIST_CHEMISTRY_WEBBOOK>
2107-70-2

> <PDBECHEM_ACCESSION>
MPP

$$$$