Marvin  07041115112D          

 12 11  0  0  0  0            999 V2000
   15.3068  -11.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0213  -11.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7357  -11.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923  -11.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923  -10.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8778  -11.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0213  -10.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3067  -10.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7357  -10.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4502  -11.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4502  -10.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1647  -11.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
 10  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <ID>
CHEBI:45969

> <NAME>
tricarballylic acid

> <DEFINITION>
A tricarboxylic acid that is glutaric acid in which one of the β-hydrogens is substituted by a carboxy group.

> <STAR>
3

> <SYNONYM>
TRICARBALLYLIC ACID; carboxymethylsuccinic acid; carballylic acid; beta-carboxyglutaric acid; 3-carboxypentanedioic acid; 3-carboxyglutaric acid; 1,2,3-propanetricarboxylic acid

> <IUPAC_NAME>
propane-1,2,3-tricarboxylic acid

> <FORMULA>
C6H8O6

> <MASS>
176.12410

> <MONOISOTOPIC_MASS>
176.03209

> <CHARGE>
0

> <SMILES>
OC(=O)CC(CC(O)=O)C(O)=O

> <INCHI>
InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHIKEY>
KQTIIICEAUMSDG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
99-14-9

> <REAXYS_REGISTRY_NUMBER>
1783567

> <CHEMIDPLUS>
99-14-9

> <LINCS_ACCESSION>
LSM-37013

> <NIST_CHEMISTRY_WEBBOOK>
99-14-9

> <PDBECHEM_ACCESSION>
TRC

> <PUBMED_CITATION>
19922747

$$$$