Mrv0541 05061311512D
43 47 0 0 0 0 999 V2000
-3.5724 -2.8875 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
-2.8579 -1.6500 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
2.8579 0.8250 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
-2.1434 -3.7125 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
3.5724 1.2375 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
0.0000 0.0000 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
-2.8579 -2.4750 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
-2.8579 -4.1250 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
-0.7145 -0.4125 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 -0.4125 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
-2.1434 -0.4125 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
2.8579 -4.1250 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 -3.7125 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
2.1434 -0.4125 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
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 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
-2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 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
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 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
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
14 1 2 0 0 0 0
14 2 1 0 0 0 0
14 3 1 0 0 0 0
15 4 2 0 0 0 0
15 5 1 0 0 0 0
16 6 2 0 0 0 0
16 7 1 0 0 0 0
17 8 2 0 0 0 0
17 9 1 0 0 0 0
18 11 2 0 0 0 0
18 12 1 0 0 0 0
19 11 1 0 0 0 0
20 12 2 0 0 0 0
21 13 1 0 0 0 0
22 10 1 0 0 0 0
23 19 2 0 0 0 0
23 20 1 0 0 0 0
24 21 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 26 1 0 0 0 0
28 15 1 0 0 0 0
29 25 1 0 0 0 0
29 28 2 0 0 0 0
30 27 1 0 0 0 0
31 13 1 0 0 0 0
32 16 1 0 0 0 0
33 17 1 0 0 0 0
34 19 1 0 0 0 0
35 22 2 0 0 0 0
36 24 1 0 0 0 0
37 25 2 0 0 0 0
38 26 1 0 0 0 0
39 27 1 0 0 0 0
40 18 1 0 0 0 0
40 22 1 0 0 0 0
41 20 1 0 0 0 0
41 28 1 0 0 0 0
42 21 1 0 0 0 0
42 30 1 0 0 0 0
43 29 1 0 0 0 0
43 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020229
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=C(OC3=CC(OC(=O)\C=C\C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c31-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(40-22(35)10-3-14-1-6-16(32)7-2-14)12-20(23)41-28(29)15-4-8-17(33)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+
> <INCHI_KEY>
CAHLQXBTMALBQE-XCVCLJGOSA-N
> <FORMULA>
C30H26O13
> <MOLECULAR_WEIGHT>
594.5196
> <EXACT_MASS>
594.137340918
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
59.30012799500635
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
2.81
> <JCHEM_LOGP>
2.3587563076666656
> <ALOGPS_LOGS>
-3.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.57344468054792
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7996504329197425
> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166
> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996
> <JCHEM_REFRACTIVITY>
148.8432
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.48e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020229
> <GENERIC_NAME>
7-(4-Hydroxycinnamoyl)astragalin
$$$$