Mrv0541 02241208442D
33 36 0 0 0 0 999 V2000
-2.5012 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3576 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3576 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5012 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9298 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9298 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2147 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2147 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5012 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5012 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9298 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 12 2 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
21 26 2 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 32 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013262
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC3=C(C(O)=C2O)C(=O)C(O)=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-11-14(25)17(28)19(30)21(33-11)32-10-5-9-12(15(26)13(10)24)16(27)18(29)20(31-9)7-1-3-8(23)4-2-7/h1-5,11,14,17,19,21-26,28-30H,6H2
> <INCHI_KEY>
IYEWEDZIDUAUTD-UHFFFAOYSA-N
> <FORMULA>
C21H20O12
> <MOLECULAR_WEIGHT>
464.3763
> <EXACT_MASS>
464.095476104
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
43.96383118954054
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,5,6-trihydroxy-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
0.50
> <JCHEM_LOGP>
-0.11176862933333384
> <ALOGPS_LOGS>
-2.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.856978595000946
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.06238331759832
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549784256
> <JCHEM_POLAR_SURFACE_AREA>
206.6
> <JCHEM_REFRACTIVITY>
109.0066
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.16e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,5,6-trihydroxy-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013262
> <GENERIC_NAME>
6-Hydroxykaempferol 7-alloside
$$$$