cis-Aconitic acid.mol
Mrv1652309032023512D
12 11 0 0 0 0 999 V2000
1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
1 7 2 0 0 0 0
1 8 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00630
> <DATABASE_NAME>
YMDB
> <SMILES>
OC(=O)C\C(=C\C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
> <INCHI_KEY>
GTZCVFVGUGFEME-IWQZZHSRSA-N
> <FORMULA>
C6H6O6
> <MOLECULAR_WEIGHT>
174.1082
> <EXACT_MASS>
174.016437924
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
14.15997033984106
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1Z)-prop-1-ene-1,2,3-tricarboxylic acid
> <ALOGPS_LOGP>
-0.41
> <JCHEM_LOGP>
-0.521036942
> <ALOGPS_LOGS>
-1.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.727127446992898
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.106091815369544
> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999
> <JCHEM_REFRACTIVITY>
35.2305
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.72e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cis-aconitic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00630
> <GENERIC_NAME>
cis-aconitic acid
> <SYNONYMS>
(1Z)-1-Propene-1,2,3-tricarboxylate; (1Z)-1-Propene-1,2,3-tricarboxylic acid; (Z)-1-Propene-1,2,3-tricarboxylate; (Z)-1-Propene-1,2,3-tricarboxylic acid; (Z)-Aconitate; (Z)-Aconitic acid; 1-cis-2,3-Propenetricarboxylate; 1-cis-2,3-Propenetricarboxylic acid; 1-propene-1,2,3-tricarboxylate; 1-propene-1,2,3-tricarboxylic acid; 1-Propene-1,2,3-tricarboxylic acid, (Z)-; 1-Propene-1,2,3-tricarboxylic acid, cis-; 1,cis-2, 3-Propenetricarboxylic acid; cis-1-Propene-1,2,3-tricarboxylate; cis-1-Propene-1,2,3-tricarboxylic acid; cis-Aconate; cis-Aconic acid; cis-Aconitate; cis-Aconitic acid; cis-Oxaloacetate; cis-Oxaloacetic acid
$$$$