Mrv0541 05061312382D
33 36 0 0 0 0 999 V2000
12.1460 -1.2375 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
5.7158 0.0000 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
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 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
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 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 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
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -2.4750 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
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 2 1 0 0 0 0
6 3 2 0 0 0 0
7 4 2 0 0 0 0
11 1 1 0 0 0 0
12 2 2 0 0 0 0
12 3 1 0 0 0 0
13 4 1 0 0 0 0
13 8 2 0 0 0 0
14 5 2 0 0 0 0
14 6 1 0 0 0 0
15 7 1 0 0 0 0
16 9 1 0 0 0 0
16 15 1 0 0 0 0
17 9 1 0 0 0 0
17 12 1 0 0 0 0
18 8 1 0 0 0 0
18 15 2 0 0 0 0
19 10 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 11 2 0 0 0 0
25 13 1 0 0 0 0
26 16 2 0 0 0 0
27 20 1 0 0 0 0
28 21 1 0 0 0 0
29 22 1 0 0 0 0
30 10 1 0 0 0 0
30 11 1 0 0 0 0
31 14 1 0 0 0 0
31 23 1 0 0 0 0
32 17 1 0 0 0 0
32 18 1 0 0 0 0
33 19 1 0 0 0 0
33 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021317
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C23H24O10/c1-11(24)30-10-19-20(27)21(28)22(29)23(33-19)31-14-5-2-12(3-6-14)17-9-16(26)15-7-4-13(25)8-18(15)32-17/h2-8,17,19-23,25,27-29H,9-10H2,1H3
> <INCHI_KEY>
HKUBLIRXXFRGKE-UHFFFAOYSA-N
> <FORMULA>
C23H24O10
> <MOLECULAR_WEIGHT>
460.4307
> <EXACT_MASS>
460.136946988
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
46.065918156334035
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl acetate
> <ALOGPS_LOGP>
0.91
> <JCHEM_LOGP>
0.6617306889999998
> <ALOGPS_LOGS>
-2.90
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.20119071371625
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.797958357109647
> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102814820589
> <JCHEM_POLAR_SURFACE_AREA>
151.98
> <JCHEM_REFRACTIVITY>
110.60479999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.80e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021317
> <GENERIC_NAME>
6''-Acetylliquiritin
$$$$