Mrv0541 05061310542D
45 48 0 0 0 0 999 V2000
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 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 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 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
-8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -6.6000 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
-10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -8.6625 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
-5.7158 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -8.6625 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
12 1 2 0 0 0 0
12 2 1 0 0 0 0
12 3 1 0 0 0 0
13 7 2 0 0 0 0
13 8 1 0 0 0 0
14 9 2 0 0 0 0
14 10 1 0 0 0 0
15 4 2 0 0 0 0
15 5 1 0 0 0 0
16 7 1 0 0 0 0
17 8 2 0 0 0 0
18 9 1 0 0 0 0
19 10 2 0 0 0 0
20 11 1 0 0 0 0
21 6 1 0 0 0 0
22 16 2 0 0 0 0
22 17 1 0 0 0 0
23 18 2 0 0 0 0
23 19 1 0 0 0 0
24 20 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 13 1 0 0 0 0
28 14 1 0 0 0 0
29 26 1 0 0 0 0
30 15 1 0 0 0 0
31 16 1 0 0 0 0
32 17 1 0 0 0 0
33 18 1 0 0 0 0
34 19 1 0 0 0 0
35 21 2 0 0 0 0
36 22 1 0 0 0 0
37 23 1 0 0 0 0
38 24 1 0 0 0 0
39 25 1 0 0 0 0
40 27 2 0 0 0 0
41 28 2 0 0 0 0
42 11 1 0 0 0 0
42 21 1 0 0 0 0
43 20 1 0 0 0 0
43 29 1 0 0 0 0
44 26 1 0 0 0 0
44 27 1 0 0 0 0
45 28 1 0 0 0 0
45 29 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018697
> <DATABASE_NAME>
foodb
> <SMILES>
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C29H26O16/c30-15-4-1-12(2-5-15)3-6-21(35)42-11-20-24(38)25(39)26(44-27(40)13-7-16(31)22(36)17(32)8-13)29(43-20)45-28(41)14-9-18(33)23(37)19(34)10-14/h1-10,20,24-26,29-34,36-39H,11H2/b6-3+
> <INCHI_KEY>
QDSDUIWGMCGLHI-ZZXKWVIFSA-N
> <FORMULA>
C29H26O16
> <MOLECULAR_WEIGHT>
630.5071
> <EXACT_MASS>
630.122084784
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
60.73457690566926
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
2.63
> <JCHEM_LOGP>
2.9669939456666663
> <ALOGPS_LOGS>
-3.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.362360392577312
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.780333299382942
> <JCHEM_PKA_STRONGEST_BASIC>
-3.694167948145992
> <JCHEM_POLAR_SURFACE_AREA>
270.19999999999993
> <JCHEM_REFRACTIVITY>
149.00140000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.01e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018697
> <GENERIC_NAME>
6-O-p-Coumaroyl-1,2-digalloylglucose
$$$$