Mrv0541 05061310372D
42 46 0 0 0 0 999 V2000
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 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
3.5724 2.0625 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
2.1434 1.2375 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
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 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
0.0000 -1.6500 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 -0.4125 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
-2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 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
2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 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
2.8579 0.8250 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 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 2 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
10 3 2 0 0 0 0
15 1 2 0 0 0 0
15 2 1 0 0 0 0
15 3 1 0 0 0 0
16 4 2 0 0 0 0
16 5 1 0 0 0 0
17 6 2 0 0 0 0
17 7 1 0 0 0 0
18 8 2 0 0 0 0
18 9 1 0 0 0 0
19 11 2 0 0 0 0
19 12 1 0 0 0 0
20 14 2 0 0 0 0
20 16 1 0 0 0 0
21 11 1 0 0 0 0
22 12 2 0 0 0 0
23 13 1 0 0 0 0
24 10 1 0 0 0 0
25 21 2 0 0 0 0
25 22 1 0 0 0 0
26 20 1 0 0 0 0
26 25 1 0 0 0 0
27 23 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 13 1 0 0 0 0
32 17 1 0 0 0 0
33 18 1 0 0 0 0
34 21 1 0 0 0 0
35 24 2 0 0 0 0
36 26 2 0 0 0 0
37 27 1 0 0 0 0
38 28 1 0 0 0 0
39 14 1 0 0 0 0
39 22 1 0 0 0 0
40 19 1 0 0 0 0
40 30 1 0 0 0 0
41 23 1 0 0 0 0
41 30 1 0 0 0 0
42 24 1 0 0 0 0
42 29 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018152
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c31-13-23-27(37)28(38)29(42-24(35)10-3-15-1-6-17(32)7-2-15)30(41-23)40-19-11-21(34)25-22(12-19)39-14-20(26(25)36)16-4-8-18(33)9-5-16/h1-12,14,23,27-34,37-38H,13H2/b10-3+
> <INCHI_KEY>
NRJJZSQAAJJXTJ-XCVCLJGOSA-N
> <FORMULA>
C30H26O12
> <MOLECULAR_WEIGHT>
578.5202
> <EXACT_MASS>
578.142426296
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
58.439408423751715
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5-dihydroxy-2-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
2.88
> <JCHEM_LOGP>
3.539129692666666
> <ALOGPS_LOGS>
-3.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.953709468782954
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.319043593293879
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092991485716
> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999994
> <JCHEM_REFRACTIVITY>
145.3759
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.31e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018152
> <GENERIC_NAME>
Genistein 7-O-(2-p-coumaroylglucoside)
$$$$