Mrv0541 05061311002D
37 40 0 0 0 0 999 V2000
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 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
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 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
5.0013 3.7125 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
-1.4289 -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
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 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
0.7145 2.0625 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
4.2868 3.3000 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
2.1434 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
2.1434 2.0625 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
2.8579 2.4750 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
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
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 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 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
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
2.8579 0.8250 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
5 3 1 0 0 0 0
6 4 2 0 0 0 0
11 1 1 0 0 0 0
11 2 1 0 0 0 0
11 3 2 0 0 0 0
12 4 1 0 0 0 0
12 7 2 0 0 0 0
13 6 1 0 0 0 0
14 5 1 0 0 0 0
15 10 2 0 0 0 0
15 13 1 0 0 0 0
16 7 1 0 0 0 0
16 13 2 0 0 0 0
17 8 2 0 0 0 0
17 14 1 0 0 0 0
18 8 1 0 0 0 0
19 9 1 0 0 0 0
20 18 2 0 0 0 0
21 14 2 0 0 0 0
21 20 1 0 0 0 0
22 15 1 0 0 0 0
22 20 1 0 0 0 0
23 19 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 9 1 0 0 0 0
28 12 1 0 0 0 0
29 16 1 0 0 0 0
30 21 1 0 0 0 0
31 22 2 0 0 0 0
32 23 1 0 0 0 0
33 24 1 0 0 0 0
34 25 1 0 0 0 0
35 10 1 0 0 0 0
35 18 1 0 0 0 0
36 17 1 0 0 0 0
36 26 1 0 0 0 0
37 19 1 0 0 0 0
37 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018866
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=C(O)C=C(O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C26H28O11/c1-11(2)3-5-14-17(36-26-25(34)24(33)23(32)19(9-27)37-26)8-18-20(21(14)30)22(31)15(10-35-18)13-6-4-12(28)7-16(13)29/h3-4,6-8,10,19,23-30,32-34H,5,9H2,1-2H3
> <INCHI_KEY>
DOIIPZVFYVWPPS-UHFFFAOYSA-N
> <FORMULA>
C26H28O11
> <MOLECULAR_WEIGHT>
516.4939
> <EXACT_MASS>
516.163161738
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
52.11792212961547
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
1.50
> <JCHEM_LOGP>
2.2338059739999996
> <ALOGPS_LOGS>
-3.24
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.714872453279908
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.089203994201997
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092344940455
> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998
> <JCHEM_REFRACTIVITY>
130.05099999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.96e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(2,4-dihydroxyphenyl)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018866
> <GENERIC_NAME>
Luteone 7-glucoside
$$$$