Mrv0541 05061307552D
52 57 0 0 0 0 999 V2000
0.0000 0.8250 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
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
-3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.7750 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
-3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 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
-4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 8.6625 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
-4.2868 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 8.2500 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
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 7.0125 0.0000 O 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
-0.7145 9.4875 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
-5.0013 8.6625 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
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 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
0.0000 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
10 1 1 0 0 0 0
10 5 2 0 0 0 0
10 6 1 0 0 0 0
11 3 1 0 0 0 0
12 5 1 0 0 0 0
13 4 2 0 0 0 0
14 6 2 0 0 0 0
15 7 1 0 0 0 0
16 8 1 0 0 0 0
17 9 1 0 0 0 0
18 11 2 0 0 0 0
18 13 1 0 0 0 0
19 12 2 0 0 0 0
19 14 1 0 0 0 0
20 11 1 0 0 0 0
20 12 1 0 0 0 0
21 15 1 0 0 0 0
22 17 1 0 0 0 0
23 16 1 0 0 0 0
24 18 1 0 0 0 0
24 19 1 0 0 0 0
25 21 1 0 0 0 0
26 22 1 0 0 0 0
27 26 1 0 0 0 0
28 25 1 0 0 0 0
30 23 1 0 0 0 0
30 29 1 0 0 0 0
31 29 1 0 0 0 0
32 27 1 0 0 0 0
33 28 1 0 0 0 0
34 7 1 0 0 0 0
35 8 1 0 0 0 0
36 13 1 0 0 0 0
37 20 2 0 0 0 0
38 21 1 0 0 0 0
39 22 1 0 0 0 0
40 23 1 0 0 0 0
41 24 2 0 0 0 0
42 25 1 0 0 0 0
43 26 1 0 0 0 0
44 27 1 0 0 0 0
45 28 1 0 0 0 0
46 29 1 0 0 0 0
47 9 1 0 0 0 0
47 31 1 0 0 0 0
48 14 1 0 0 0 0
48 32 1 0 0 0 0
49 16 1 0 0 0 0
49 31 1 0 0 0 0
50 15 1 0 0 0 0
50 33 1 0 0 0 0
51 17 1 0 0 0 0
51 32 1 0 0 0 0
52 30 1 0 0 0 0
52 33 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013084
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=CC2=C(C(=O)C3=C(C=CC=C3O)C2=O)C(OC2OC(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-5-12-19(24(41)18-11(20(12)37)3-2-4-13(18)36)14(6-10)48-32-27(44)26(43)22(39)17(51-32)9-47-31-29(46)30(23(40)16(8-35)49-31)52-33-28(45)25(42)21(38)15(7-34)50-33/h2-6,15-17,21-23,25-36,38-40,42-46H,7-9H2,1H3
> <INCHI_KEY>
SOWISUOFXLRAML-UHFFFAOYSA-N
> <FORMULA>
C33H40O19
> <MOLECULAR_WEIGHT>
740.6593
> <EXACT_MASS>
740.216379098
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
71.56355581328305
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-8-hydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione
> <ALOGPS_LOGP>
-0.82
> <JCHEM_LOGP>
-2.3347425640000004
> <ALOGPS_LOGS>
-1.82
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.775024312174974
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.39024250786057
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648685998833847
> <JCHEM_POLAR_SURFACE_AREA>
312.05000000000007
> <JCHEM_REFRACTIVITY>
167.12500000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.11e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-8-hydroxy-3-methylanthracene-9,10-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013084
> <GENERIC_NAME>
Chrysophanol 1-triglucoside
$$$$