Mrv0541 05061312122D
25 26 0 0 0 0 999 V2000
1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 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
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 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
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
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 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
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 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
8 2 1 0 0 0 0
8 3 1 0 0 0 0
9 4 1 0 0 0 0
9 6 2 0 0 0 0
10 6 1 0 0 0 0
10 8 2 0 0 0 0
11 7 1 0 0 0 0
12 5 1 0 0 0 0
13 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 7 1 0 0 0 0
18 10 1 0 0 0 0
19 12 2 0 0 0 0
20 13 1 0 0 0 0
21 14 1 0 0 0 0
22 15 1 0 0 0 0
23 1 1 0 0 0 0
23 9 1 0 0 0 0
24 11 1 0 0 0 0
24 16 1 0 0 0 0
25 12 1 0 0 0 0
25 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020695
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(O)=C(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H20O9/c1-23-9-4-2-8(10(18)6-9)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+
> <INCHI_KEY>
VUSUWXXWRAWGIH-HWKANZROSA-N
> <FORMULA>
C16H20O9
> <MOLECULAR_WEIGHT>
356.3246
> <EXACT_MASS>
356.110732238
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
35.24645105716506
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
-0.48
> <JCHEM_LOGP>
-0.35988508733333324
> <ALOGPS_LOGS>
-1.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.196068444805142
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.129513749328241
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938220288765
> <JCHEM_POLAR_SURFACE_AREA>
145.91
> <JCHEM_REFRACTIVITY>
83.93520000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.25e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020695
> <GENERIC_NAME>
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose
$$$$