Ketcher 04121616032D 1   1.00000     0.00000     0

 15 14  0     0  0            999 V2000
   13.5909   -3.6507    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   12.0164   -3.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1504   -4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1504   -5.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0164   -2.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8824   -4.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5523   -5.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5523   -6.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4183   -7.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844   -6.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844   -5.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4183   -5.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863   -7.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863   -5.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202   -5.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0     0  0
  6  2  1  0     0  0
  5  2  2  0     0  0
  4  3  2  0     0  0
 11  4  1  0     0  0
 12  7  2  0     0  0
  8  7  1  0     0  0
 14  7  1  0     0  0
  9  8  2  0     0  0
 13  8  1  0     0  0
 10  9  1  0     0  0
 11 10  2  0     0  0
 12 11  1  0     0  0
 15 14  1  0     0  0
M  CHG  2   1   1   6  -1
M  END
> <ID>
CHEBI:114954

> <NAME>
sodium ferulate

> <DEFINITION>
An organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ferulic acid by a sodium ion.

> <STAR>
3

> <SYNONYM>
Sodium 3-methoxy-4-hydroxycinnamate; Monosodium 4-hydroxy-3-methoxycinnamate; Monosodium 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate; 3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid monosodium salt

> <IUPAC_NAME>
sodium (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <FORMULA>
C10H9NaO4

> <MASS>
216.166

> <MONOISOTOPIC_MASS>
216.03985

> <CHARGE>
0

> <SMILES>
[Na+].C(/C=C/C1=CC=C(C(=C1)OC)O)([O-])=O

> <INCHI>
InChI=1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3+;

> <INCHIKEY>
NCTHNHPAQAVBEB-WGCWOXMQSA-M

> <CAS_REGISTRY_NUMBER>
24276-84-4

> <REAXYS_REGISTRY_NUMBER>
6622805

> <CHEMIDPLUS>
24276-84-4

> <WIKIPEDIA_ACCESSION>
Sodium_ferulate

> <PUBMED_CITATION>
24336018; 24441025; 24489938; 24940428; 25120634; 25174394; 25538068; 25561283; 25667662; 25724163; 25901166; 26016240; 26121854; 26184304; 26279420; 26521454

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