Mrv0541 05061306562D
33 36 0 0 0 0 999 V2000
-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
3.5724 -0.4125 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
-3.5724 -0.4125 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
0.0000 -1.6500 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
0.7145 -0.4125 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 -1.2375 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
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 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 -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 -0.4125 0.0000 C 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
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 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 -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
2.8579 -1.6500 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 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
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 2 0 0 0 0
7 3 1 0 0 0 0
8 4 2 0 0 0 0
8 5 1 0 0 0 0
9 4 1 0 0 0 0
10 2 1 0 0 0 0
11 3 2 0 0 0 0
12 5 2 0 0 0 0
13 9 2 0 0 0 0
13 12 1 0 0 0 0
14 6 1 0 0 0 0
15 10 2 0 0 0 0
15 11 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 7 1 0 0 0 0
20 18 2 0 0 0 0
21 19 1 0 0 0 0
22 9 1 0 0 0 0
23 10 1 0 0 0 0
24 11 1 0 0 0 0
25 14 1 0 0 0 0
26 15 1 0 0 0 0
27 16 2 0 0 0 0
28 17 1 0 0 0 0
29 18 1 0 0 0 0
30 19 1 0 0 0 0
31 6 1 0 0 0 0
31 21 1 0 0 0 0
32 8 1 0 0 0 0
32 21 1 0 0 0 0
33 12 1 0 0 0 0
33 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011133
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c1-6-14(25)17(28)19(30)21(31-6)32-8-4-9(22)13-12(5-8)33-20(18(29)16(13)27)7-2-10(23)15(26)11(24)3-7/h2-6,14,17,19,21-26,28-30H,1H3
> <INCHI_KEY>
LPEPTRFUOKMJCH-UHFFFAOYSA-N
> <FORMULA>
C21H20O12
> <MOLECULAR_WEIGHT>
464.3763
> <EXACT_MASS>
464.095476104
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
44.23545951017998
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,5-dihydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
1.28
> <JCHEM_LOGP>
0.6315760156666668
> <ALOGPS_LOGS>
-2.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.534941094858421
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7872141711054965
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003587144
> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999994
> <JCHEM_REFRACTIVITY>
109.44379999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.75e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011133
> <GENERIC_NAME>
Myricetin 7-rhamnoside
$$$$