Mrv1652308141918272D
21 21 0 0 1 0 999 V2000
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 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 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 5.3625 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
2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.6000 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
-2.8579 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 2 0 0 0 0
6 3 2 0 0 0 0
8 1 2 0 0 0 0
8 2 1 0 0 0 0
8 3 1 0 0 0 0
9 4 2 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
13 14 1 0 0 0 0
15 7 1 0 0 0 0
16 9 1 0 0 0 0
17 10 2 0 0 0 0
11 18 1 1 0 0 0
19 12 2 0 0 0 0
13 20 1 6 0 0 0
14 21 1 6 0 0 0
M END
> <DATABASE_ID>
FDB093519
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H](O)[C@H](O)[C@@H](O)C(=O)C(=O)\C=C\C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C14H16O7/c15-7-11(18)13(20)14(21)12(19)10(17)6-3-8-1-4-9(16)5-2-8/h1-6,11,13-16,18,20-21H,7H2/b6-3+/t11-,13-,14-/m0/s1
> <INCHI_KEY>
MWIKBJCXYZPTLV-FQPJXEIISA-N
> <FORMULA>
C14H16O7
> <MOLECULAR_WEIGHT>
296.275
> <EXACT_MASS>
296.089602855
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
29.073940784682357
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1E,5R,6S,7S)-5,6,7,8-tetrahydroxy-1-(4-hydroxyphenyl)oct-1-ene-3,4-dione
> <ALOGPS_LOGP>
-0.25
> <JCHEM_LOGP>
-0.10469752566666692
> <ALOGPS_LOGS>
-1.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.244943874288348
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.622230371051232
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745098831862826
> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002
> <JCHEM_REFRACTIVITY>
73.6027
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.77e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1E,5R,6S,7S)-5,6,7,8-tetrahydroxy-1-(4-hydroxyphenyl)oct-1-ene-3,4-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB093519
> <GENERIC_NAME>
p-coumaroyl pentose
$$$$