Mrv0541 05061309442D
42 46 0 0 0 0 999 V2000
3.5724 -0.4125 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 0.8250 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
0.0000 2.4750 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
2.8579 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
4.2868 0.8250 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
0.0000 -1.6500 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
0.7145 -0.4125 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
0.7145 -1.2375 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
-1.4289 2.4750 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
-2.1434 2.0625 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 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 -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 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 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
3.5724 2.0625 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 -4.9500 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
-1.4289 3.3000 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
-2.8579 2.4750 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
-2.8579 0.8250 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
-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
-0.7145 1.2375 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
2 1 2 0 0 0 0
8 1 1 0 0 0 0
8 3 2 0 0 0 0
9 4 2 0 0 0 0
9 5 1 0 0 0 0
10 2 1 0 0 0 0
11 3 1 0 0 0 0
11 10 2 0 0 0 0
12 4 1 0 0 0 0
13 7 1 0 0 0 0
14 5 2 0 0 0 0
15 6 1 0 0 0 0
16 12 2 0 0 0 0
16 14 1 0 0 0 0
17 13 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
20 18 1 0 0 0 0
21 17 1 0 0 0 0
22 20 1 0 0 0 0
23 8 1 0 0 0 0
24 19 1 0 0 0 0
24 23 2 0 0 0 0
25 21 1 0 0 0 0
26 22 1 0 0 0 0
27 6 1 0 0 0 0
28 10 1 0 0 0 0
29 11 1 0 0 0 0
30 12 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 19 2 0 0 0 0
35 20 1 0 0 0 0
36 21 1 0 0 0 0
37 22 1 0 0 0 0
38 7 1 0 0 0 0
38 25 1 0 0 0 0
39 9 1 0 0 0 0
39 26 1 0 0 0 0
40 14 1 0 0 0 0
40 23 1 0 0 0 0
41 15 1 0 0 0 0
41 26 1 0 0 0 0
42 24 1 0 0 0 0
42 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016379
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OCC(O)C(O)C4O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C26H28O16/c27-6-15-18(33)20(35)22(37)26(41-15)39-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-25-21(36)17(32)13(31)7-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2
> <INCHI_KEY>
QOTHERNBBVJOEC-UHFFFAOYSA-N
> <FORMULA>
C26H28O16
> <MOLECULAR_WEIGHT>
596.4909
> <EXACT_MASS>
596.137734848
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
56.025147149333876
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.58
> <JCHEM_LOGP>
-1.782568447333333
> <ALOGPS_LOGS>
-2.24
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.746788373551103
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107097109391521
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953457595923
> <JCHEM_POLAR_SURFACE_AREA>
265.52
> <JCHEM_REFRACTIVITY>
135.45739999999992
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.46e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016379
> <GENERIC_NAME>
Quercetin 3-arabinoside 7-glucoside
$$$$