Mrv0541 05061306492D
21 21 0 0 0 0 999 V2000
-5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 2 2 0 0 0 0
5 3 2 0 0 0 0
7 2 1 0 0 0 0
7 3 1 0 0 0 0
7 6 2 0 0 0 0
8 4 1 0 0 0 0
9 6 1 0 0 0 0
9 8 2 0 0 0 0
10 5 1 0 0 0 0
12 11 1 0 0 0 0
13 11 1 0 0 0 0
14 8 1 0 0 0 0
15 10 2 0 0 0 0
16 12 2 0 0 0 0
17 12 1 0 0 0 0
18 13 2 0 0 0 0
19 13 1 0 0 0 0
20 1 1 0 0 0 0
20 9 1 0 0 0 0
21 10 1 0 0 0 0
21 11 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010943
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC(C(O)=O)C(O)=O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H12O8/c1-20-9-6-7(2-4-8(9)14)3-5-10(15)21-11(12(16)17)13(18)19/h2-6,11,14H,1H3,(H,16,17)(H,18,19)/b5-3+
> <INCHI_KEY>
ZWXOJLRXYPVVQY-HWKANZROSA-N
> <FORMULA>
C13H12O8
> <MOLECULAR_WEIGHT>
296.2296
> <EXACT_MASS>
296.05321736
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
27.2849444462551
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propanedioic acid
> <ALOGPS_LOGP>
1.63
> <JCHEM_LOGP>
1.5263784016666664
> <ALOGPS_LOGS>
-3.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.606564270866936
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1576734702954035
> <JCHEM_PKA_STRONGEST_BASIC>
-4.889288345883923
> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999
> <JCHEM_REFRACTIVITY>
68.33780000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.23e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propanedioic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010943
> <GENERIC_NAME>
2-O-Feruloyltartronic acid
$$$$