Mrv1533005141512452D
15 14 0 0 0 0 999 V2000
-6.1607 -0.5357 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.4462 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7317 -0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0173 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3028 -0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5883 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8738 -0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1594 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4449 -0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2695 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -0.5357 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.4462 0.7017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7317 -1.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8738 -1.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2695 0.7017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 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
10 15 2 0 0 0 0
10 11 1 0 0 0 0
7 14 2 0 0 0 0
3 13 1 0 0 0 0
1 2 1 0 0 0 0
2 12 2 0 0 0 0
M CHG 2 1 -1 11 -1
M END
> <DATABASE_ID>
M2MDB000599
> <DATABASE_NAME>
M2MDB
> <SMILES>
O\C(=C/C=C/C(=O)CCC([O-])=O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1+,7-3-
> <INCHI_KEY>
RFENOVFRMPRRJI-YDCWOTKKSA-L
> <FORMULA>
C9H8O6
> <MOLECULAR_WEIGHT>
212.158
> <EXACT_MASS>
212.033185137
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
19.10419130602064
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienedioate
> <ALOGPS_LOGP>
0.40
> <JCHEM_LOGP>
0.12213193033333311
> <ALOGPS_LOGS>
-1.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.183327830152915
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2502389629001076
> <JCHEM_PKA_STRONGEST_BASIC>
-5.407026912458795
> <JCHEM_POLAR_SURFACE_AREA>
117.55999999999999
> <JCHEM_REFRACTIVITY>
73.0116
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.27e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienedioate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB04081
> <GENERIC_NAME>
2-Hydroxy-6-ketononadienedicarboxylate
$$$$