Mrv0541 05061311522D
33 36 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
2.8579 0.8250 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
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 0.0000 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
0.7145 -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
0.7145 -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
2.8579 -4.1250 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
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
5.0013 1.2375 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 -1.6500 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
0.0000 -2.4750 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
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
3 1 1 0 0 0 0
4 2 2 0 0 0 0
7 1 2 0 0 0 0
7 2 1 0 0 0 0
8 3 2 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
10 5 1 0 0 0 0
11 6 1 0 0 0 0
12 10 2 0 0 0 0
13 9 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
15 13 2 0 0 0 0
16 12 1 0 0 0 0
17 14 1 0 0 0 0
18 17 1 0 0 0 0
19 7 1 0 0 0 0
20 16 1 0 0 0 0
20 19 2 0 0 0 0
21 18 1 0 0 0 0
22 6 1 0 0 0 0
23 8 1 0 0 0 0
24 9 1 0 0 0 0
25 13 1 0 0 0 0
26 14 1 0 0 0 0
27 15 1 0 0 0 0
28 16 2 0 0 0 0
29 17 1 0 0 0 0
30 18 1 0 0 0 0
31 10 1 0 0 0 0
31 19 1 0 0 0 0
32 11 1 0 0 0 0
32 21 1 0 0 0 0
33 20 1 0 0 0 0
33 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020234
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=C(OC3=C(C(O)=C(O)C(O)=C3)C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-11-14(26)17(29)18(30)21(32-11)33-20-16(28)12-10(5-9(24)13(25)15(12)27)31-19(20)7-1-3-8(23)4-2-7/h1-5,11,14,17-18,21-27,29-30H,6H2
> <INCHI_KEY>
DIYGQKBUNSAYQA-UHFFFAOYSA-N
> <FORMULA>
C21H20O12
> <MOLECULAR_WEIGHT>
464.3763
> <EXACT_MASS>
464.095476104
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
43.508034198117244
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,6,7-trihydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
0.53
> <JCHEM_LOGP>
-0.14483529600000053
> <ALOGPS_LOGS>
-2.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.46960063632897
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6102442475292165
> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166
> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997
> <JCHEM_REFRACTIVITY>
109.2755
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.46e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,6,7-trihydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020234
> <GENERIC_NAME>
6-Hydroxykaempferol 3-glucoside
$$$$