Mrv0541 02241218232D
43 47 0 0 0 0 999 V2000
-1.4288 0.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4288 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1423 -0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1423 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4288 -1.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8570 0.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8570 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5718 -0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5718 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8570 -1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2852 -1.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 -2.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 -3.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 -1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 -0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1422 -3.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 1.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4288 2.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4288 3.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 -0.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1422 -0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5718 -0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2852 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 2.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 3.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1422 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 -1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 -2.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5718 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2852 -1.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 19 1 0 0 0 0
3 4 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 10 2 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 30 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 37 1 0 0 0 0
27 28 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 39 2 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 42 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
42 43 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016485
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C28H24O15/c29-9-18-21(36)23(38)26(42-27(39)11-5-15(33)20(35)16(34)6-11)28(41-18)43-25-22(37)19-14(32)7-13(31)8-17(19)40-24(25)10-1-3-12(30)4-2-10/h1-8,18,21,23,26,28-36,38H,9H2
> <INCHI_KEY>
UWIQWJHBYRTKAL-UHFFFAOYSA-N
> <FORMULA>
C28H24O15
> <MOLECULAR_WEIGHT>
600.4812
> <EXACT_MASS>
600.111520098
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
56.43867120520345
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
2.16
> <JCHEM_LOGP>
1.743333909333333
> <ALOGPS_LOGS>
-2.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.946786524792675
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.424648205061857
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491253967970154
> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999997
> <JCHEM_REFRACTIVITY>
143.05929999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.06e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016485
> <GENERIC_NAME>
2''-Galloylastragalin
$$$$