Marvin  12110915422D          

 14 14  0  0  0  0            999 V2000
   11.4733   -8.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4733   -9.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1801   -8.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7435   -8.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7435   -7.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4733   -7.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0367   -7.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4733   -6.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0367   -6.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7435   -6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7435   -5.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1801   -6.0377    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1801   -5.2168    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9099   -6.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 12  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <ID>
CHEBI:546274

> <NAME>
(4-hydroxy-3-nitrophenyl)acetic acid

> <DEFINITION>
A monocarboxylic acid that is acetic acid carrying a 2-hydroxy-3-nitrophenyl substituent at C-2.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44475

> <SYNONYM>
NO2HPA; 4-hydroxy-3-nitrophenylacetic acid; 2-(4-hydroxy-3-nitrophenyl)acetic acid; 2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID

> <IUPAC_NAME>
(4-hydroxy-3-nitrophenyl)acetic acid

> <FORMULA>
C8H7NO5

> <MASS>
197.14490

> <MONOISOTOPIC_MASS>
197.03242

> <CHARGE>
0

> <SMILES>
OC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O

> <INCHI>
InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)

> <INCHIKEY>
QBHBHOSRLDPIHG-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
2696044

> <DRUGBANK_ACCESSION>
DB08294

> <PDBECHEM_ACCESSION>
NPA

> <PUBMED_CITATION>
11997029; 14687937; 24383944; 6787594; 7765721; 8702403

$$$$