Mrv1652305261923562D
10 9 0 0 0 0 999 V2000
1.9520 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
10 5 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01788
> <DATABASE_NAME>
YMDB
> <SMILES>
OC(C(O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)
> <INCHI_KEY>
FEWJPZIEWOKRBE-UHFFFAOYSA-N
> <FORMULA>
C4H6O6
> <MOLECULAR_WEIGHT>
150.0868
> <EXACT_MASS>
150.016437924
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
11.6109384591219
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,3-dihydroxybutanedioic acid
> <ALOGPS_LOGP>
-1.27
> <JCHEM_LOGP>
-1.8287998886666665
> <ALOGPS_LOGS>
0.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.792876457889945
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817166
> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462
> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002
> <JCHEM_REFRACTIVITY>
26.2134
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.61e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(.+-.)-tartaric acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01788
> <GENERIC_NAME>
Tartaric acid
> <SYNONYMS>
(+)-(2R,3R)-Tartaric acid; (+)-(R,R)-tartaric acid; (+)-L-tartaric acid; (+)-tartarate; (+)-tartaric acid; (+)-Weinsaeure; (1R,2R)-1,2-Dihydroxyethane-1,2-dicarboxylic acid; (2R,3R)-(+)-Tartaric acid; (2R,3R)-2,3-Dihydroxybernsteinsaeure; (2R,3R)-2,3-dihydroxybutanedioate; (2R,3R)-2,3-dihydroxybutanedioic acid; (2R,3R)-2,3-dihydroxysuccinic acid; (2R,3R)-2,3-tartaric acid; (2R,3R)-Tartarate; (2R,3R)-Tartaric acid; (R,R)-(+)-tartaric acid; (R,R)-tartarate; (R,R)-tartaric acid; (R,R)-tartrate; 1,2-Dihydroxyethane-1,2-dicarboxylic acid; 2, 3-Dihydrosuccinic acid; 2,3-Dihydrosuccinic acid; 2,3-dihydroxy-succinate; 2,3-dihydroxy-succinic acid; 2,3-Dihydroxybutanedioate; 2,3-Dihydroxybutanedioic acid; 2,3-dihydroxysuccinic acid; Butanedioic acid, 2,3-dihydroxy-; Butanedioic acid, 2,3-dihydroxy- {[R-(R*,R*)]-}; d-a,b-Dihydroxysuccinic acid; D-tartaric acid; Dextrotartaric acid; Kyselina 2,3-dihydroxybutandiova; Kyselina vinna; L-(+)-tartaric acid; L-tartarate; L-tartaric acid; L-threaric acid; L(+)-tartaric acid; Malic acid, 3-hydroxy-; Natural tartaric acid; Rechtsweinsaeure; Succinic acid, 2, 3-dihydroxy; Succinic acid, 2,3-dihydroxy; Succinic acid, 2,3-dihydroxy-; TAR; Tartarate; Tartaric acid (VAN); Tartaric acid, (l); Tartaric acid, L-(+)-; Tartrate; Threaric acid; TLA; Weinsaeure; Weinsteinsaeure
$$$$