Mrv0541 05061308582D
41 45 0 0 0 0 999 V2000
-4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -4.9500 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
-4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 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
2.8579 0.8250 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
3.5724 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
0.0000 0.0000 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
2.8579 0.0000 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
-0.7145 -0.4125 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
0.0000 -1.6500 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
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
-3.5724 -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
2.1434 -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
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 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
-2.1434 -0.4125 0.0000 C 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
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 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
2.8579 -1.6500 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
-4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 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
-1.4289 0.0000 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 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
13 1 1 0 0 0 0
14 7 2 0 0 0 0
14 8 1 0 0 0 0
15 9 2 0 0 0 0
15 10 1 0 0 0 0
16 11 2 0 0 0 0
16 12 1 0 0 0 0
17 5 2 0 0 0 0
18 11 1 0 0 0 0
19 6 2 0 0 0 0
19 17 1 0 0 0 0
20 12 2 0 0 0 0
21 18 2 0 0 0 0
21 20 1 0 0 0 0
22 13 1 0 0 0 0
23 21 1 0 0 0 0
24 23 1 0 0 0 0
26 14 1 0 0 0 0
26 24 2 0 0 0 0
27 22 1 0 0 0 0
27 25 1 0 0 0 0
28 17 1 0 0 0 0
29 25 1 0 0 0 0
30 15 1 0 0 0 0
31 18 1 0 0 0 0
32 22 1 0 0 0 0
33 23 2 0 0 0 0
34 24 1 0 0 0 0
35 25 1 0 0 0 0
36 28 2 0 0 0 0
37 2 1 0 0 0 0
37 19 1 0 0 0 0
38 13 1 0 0 0 0
38 29 1 0 0 0 0
39 16 1 0 0 0 0
39 29 1 0 0 0 0
40 20 1 0 0 0 0
40 26 1 0 0 0 0
41 27 1 0 0 0 0
41 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015119
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C29H26O12/c1-13-22(32)27(41-28(36)17-5-3-4-6-19(17)37-2)25(35)29(38-13)39-16-11-18(31)21-20(12-16)40-26(24(34)23(21)33)14-7-9-15(30)10-8-14/h3-13,22,25,27,29-32,34-35H,1-2H3
> <INCHI_KEY>
NEPVCTKYHYAHAZ-UHFFFAOYSA-N
> <FORMULA>
C29H26O12
> <MOLECULAR_WEIGHT>
566.5095
> <EXACT_MASS>
566.142426296
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
56.9403439784766
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoate
> <ALOGPS_LOGP>
2.98
> <JCHEM_LOGP>
3.5763352419999994
> <ALOGPS_LOGS>
-3.73
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.737746587314016
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.005601588980198
> <JCHEM_PKA_STRONGEST_BASIC>
-3.627271159351042
> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999994
> <JCHEM_REFRACTIVITY>
141.7672
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015119
> <GENERIC_NAME>
Gladiatoside C1
$$$$