Mrv0541 02241219542D
21 21 0 0 0 0 999 V2000
-0.7143 3.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 2.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 2.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 1.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 2.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 2.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 2.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 2.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 1.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 1.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 -2.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 -2.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 -2.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 -3.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -2.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 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 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB000379
> <DATABASE_NAME>
foodb
> <SMILES>
OC(=O)CC(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+
> <INCHI_KEY>
PMKQSEYPLQIEAY-DUXPYHPUSA-N
> <FORMULA>
C13H12O8
> <MOLECULAR_WEIGHT>
296.2296
> <EXACT_MASS>
296.05321736
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
26.853398909837985
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
> <ALOGPS_LOGP>
1.87
> <JCHEM_LOGP>
1.3131186466666667
> <ALOGPS_LOGS>
-2.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.010506366272061
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.070120323000287
> <JCHEM_PKA_STRONGEST_BASIC>
-6.283762288194251
> <JCHEM_POLAR_SURFACE_AREA>
141.36
> <JCHEM_REFRACTIVITY>
68.40470000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.32e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000379
> <GENERIC_NAME>
L-Malic acid caffeate
$$$$