Mrv0541 05061310432D
31 34 0 0 0 0 999 V2000
5.7158 0.8250 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
5.0013 2.0625 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
0.7145 2.0625 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
5.0013 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
3.5724 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
4.2868 2.4750 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
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 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
2.8579 0.8250 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 2.4750 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 -0.4125 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 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 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
2.8579 0.0000 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 3.3000 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
1.4289 0.0000 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
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 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 2 1 0 0 0 0
10 4 1 0 0 0 0
11 3 2 0 0 0 0
12 5 2 0 0 0 0
13 6 1 0 0 0 0
14 9 2 0 0 0 0
14 11 1 0 0 0 0
15 10 2 0 0 0 0
15 12 1 0 0 0 0
16 9 1 0 0 0 0
16 10 1 0 0 0 0
17 13 1 0 0 0 0
18 14 1 0 0 0 0
18 15 1 0 0 0 0
19 17 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 6 1 0 0 0 0
23 11 1 0 0 0 0
24 12 1 0 0 0 0
25 16 2 0 0 0 0
26 17 1 0 0 0 0
27 18 2 0 0 0 0
28 19 1 0 0 0 0
29 20 1 0 0 0 0
30 8 1 0 0 0 0
30 21 1 0 0 0 0
31 13 1 0 0 0 0
31 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018346
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(OC3OC(CO)C(O)C(O)C3O)C=C1O)C2=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-7-2-9-14(11(23)3-7)18(27)15-10(16(9)25)4-8(5-12(15)24)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3
> <INCHI_KEY>
UBVJENDWBOVRBS-UHFFFAOYSA-N
> <FORMULA>
C21H20O10
> <MOLECULAR_WEIGHT>
432.3775
> <EXACT_MASS>
432.10564686
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
42.021204626432
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,8-dihydroxy-3-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione
> <ALOGPS_LOGP>
0.81
> <JCHEM_LOGP>
1.5533634056666665
> <ALOGPS_LOGS>
-2.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.74006962656145
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.061040072187318
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730661
> <JCHEM_POLAR_SURFACE_AREA>
173.97999999999996
> <JCHEM_REFRACTIVITY>
104.27929999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.26e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,8-dihydroxy-3-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018346
> <GENERIC_NAME>
Glucoemodin
$$$$