Mrv0541 05061306512D
41 45 0 0 0 0 999 V2000
-2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 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
-2.8579 4.9500 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
5.7158 -1.6500 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
1.4289 0.8250 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
4.2868 0.8250 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
-2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 4.5375 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
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -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
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
2.8579 0.0000 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 0.8250 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 0.0000 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 3.3000 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
-4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 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
3.5724 2.0625 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 -0.4125 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
-0.7145 3.7125 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
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 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
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
13 3 1 0 0 0 0
13 7 2 0 0 0 0
14 4 2 0 0 0 0
14 5 1 0 0 0 0
15 8 2 0 0 0 0
15 9 1 0 0 0 0
16 6 1 0 0 0 0
17 7 1 0 0 0 0
17 16 2 0 0 0 0
18 8 1 0 0 0 0
19 10 1 0 0 0 0
20 10 2 0 0 0 0
20 13 1 0 0 0 0
21 9 2 0 0 0 0
22 11 1 0 0 0 0
23 18 2 0 0 0 0
23 19 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 12 1 0 0 0 0
28 26 1 0 0 0 0
29 14 1 0 0 0 0
30 16 1 0 0 0 0
31 17 1 0 0 0 0
32 18 1 0 0 0 0
33 19 2 0 0 0 0
34 24 1 0 0 0 0
35 25 1 0 0 0 0
36 26 1 0 0 0 0
37 27 2 0 0 0 0
38 11 1 0 0 0 0
38 27 1 0 0 0 0
39 15 1 0 0 0 0
39 28 1 0 0 0 0
40 20 1 0 0 0 0
40 21 1 0 0 0 0
41 22 1 0 0 0 0
41 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010996
> <DATABASE_NAME>
foodb
> <SMILES>
OC1C(O)C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C28H24O13/c29-14-4-1-12(2-5-14)27(37)38-11-22-24(34)25(35)26(36)28(41-22)39-15-8-18(32)23-19(33)10-20(40-21(23)9-15)13-3-6-16(30)17(31)7-13/h1-10,22,24-26,28-32,34-36H,11H2
> <INCHI_KEY>
YGPSUFGQACOQSG-UHFFFAOYSA-N
> <FORMULA>
C28H24O13
> <MOLECULAR_WEIGHT>
568.4824
> <EXACT_MASS>
568.121690854
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
54.58094797017634
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 4-hydroxybenzoate
> <ALOGPS_LOGP>
2.33
> <JCHEM_LOGP>
2.3267902456666665
> <ALOGPS_LOGS>
-3.50
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.570797402809335
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.085097978397538
> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110481426307
> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996
> <JCHEM_REFRACTIVITY>
138.84209999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 4-hydroxybenzoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010996
> <GENERIC_NAME>
Neobignonoside
$$$$