Mrv0541 05061310082D
37 40 0 0 0 0 999 V2000
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 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
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
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 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
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 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
4.2868 0.8250 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
2.8579 -2.4750 0.0000 C 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
-1.4289 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
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
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 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
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 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 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 0 0 0 0
9 2 1 0 0 0 0
10 4 2 0 0 0 0
10 5 1 0 0 0 0
11 6 2 0 0 0 0
11 7 1 0 0 0 0
12 6 1 0 0 0 0
13 4 1 0 0 0 0
14 5 2 0 0 0 0
15 7 2 0 0 0 0
16 12 2 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
19 18 1 0 0 0 0
20 8 1 0 0 0 0
20 18 1 0 0 0 0
21 10 1 0 0 0 0
22 13 2 0 0 0 0
22 14 1 0 0 0 0
23 17 1 0 0 0 0
23 21 2 0 0 0 0
24 19 1 0 0 0 0
25 9 2 0 0 0 0
26 11 1 0 0 0 0
27 12 1 0 0 0 0
28 13 1 0 0 0 0
29 14 1 0 0 0 0
30 17 2 0 0 0 0
31 18 1 0 0 0 0
32 19 1 0 0 0 0
33 3 1 0 0 0 0
33 22 1 0 0 0 0
34 8 1 0 0 0 0
34 24 1 0 0 0 0
35 9 1 0 0 0 0
35 20 1 0 0 0 0
36 15 1 0 0 0 0
36 21 1 0 0 0 0
37 23 1 0 0 0 0
37 24 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017146
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=C(C=C1O)C1=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C24H24O13/c1-8-20(35-9(2)25)18(31)19(32)24(34-8)37-23-17(30)16-12(27)6-11(26)7-15(16)36-21(23)10-4-13(28)22(33-3)14(29)5-10/h4-8,18-20,24,26-29,31-32H,1-3H3
> <INCHI_KEY>
SQTSPIMCWRYNFT-UHFFFAOYSA-N
> <FORMULA>
C24H24O13
> <MOLECULAR_WEIGHT>
520.4396
> <EXACT_MASS>
520.121690854
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
49.94012148021268
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate
> <ALOGPS_LOGP>
2.49
> <JCHEM_LOGP>
1.1855288153333334
> <ALOGPS_LOGS>
-2.67
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.886139260778048
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.436604977399884
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916111614139684
> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999993
> <JCHEM_REFRACTIVITY>
123.34649999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.12e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017146
> <GENERIC_NAME>
Eujambolin
$$$$