Mrv1652304022019472D
40 42 0 0 1 0 999 V2000
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 5.3625 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
0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 5.3625 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
1.4289 6.6000 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
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0012 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.1250 0.0000 C 0 0 1 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
-2.1434 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 8.2500 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
5.7158 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
9 8 1 0 0 0 0
13 4 2 0 0 0 0
13 5 1 0 0 0 0
13 8 1 0 0 0 0
14 6 2 0 0 0 0
14 7 1 0 0 0 0
15 3 2 0 0 0 0
16 10 1 0 0 0 0
16 15 1 0 0 0 0
17 12 2 0 0 0 0
17 16 1 0 0 0 0
18 11 1 1 0 0 0
19 10 1 0 0 0 0
20 18 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 17 1 0 0 0 0
24 15 1 0 0 0 0
25 22 1 0 0 0 0
26 11 1 0 0 0 0
27 14 1 0 0 0 0
28 19 2 0 0 0 0
20 29 1 6 0 0 0
21 30 1 6 0 0 0
22 31 1 6 0 0 0
32 23 2 0 0 0 0
33 2 1 0 0 0 0
33 23 1 0 0 0 0
34 9 1 0 0 0 0
34 19 1 0 0 0 0
35 12 1 0 0 0 0
35 24 1 0 0 0 0
36 18 1 0 0 0 0
36 25 1 0 0 0 0
37 24 1 0 0 0 0
25 37 1 1 0 0 0
38 3 1 0 0 0 0
39 16 1 0 0 0 0
40 24 1 0 0 0 0
M END
> <DATABASE_ID>
FDB097306
> <DATABASE_NAME>
foodb
> <SMILES>
[H]C(C)=C1C([H])(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)C1([H])CC(=O)OCCC1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21-,22-,24?,25+/m1/s1
> <INCHI_KEY>
GMQXOLRKJQWPNB-INPORNBYSA-N
> <FORMULA>
C25H32O12
> <MOLECULAR_WEIGHT>
524.519
> <EXACT_MASS>
524.18937647
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
52.302281586844
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
> <ALOGPS_LOGP>
0.77
> <JCHEM_LOGP>
0.41484107733333386
> <ALOGPS_LOGS>
-2.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.207358372188862
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.502880966570586
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235
> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999997
> <JCHEM_REFRACTIVITY>
126.23729999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.24e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB097306
> <GENERIC_NAME>
Ligstroside
$$$$