Mrv0541 02241200502D
31 33 0 0 1 0 999 V2000
18.8070 -9.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3780 -9.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8070 -12.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3780 -11.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2359 -11.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2359 -8.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9504 -10.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0924 -8.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5201 -6.3209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8070 -11.2709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0924 -10.8584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5215 -10.8584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0924 -10.0334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.5215 -10.0334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2359 -9.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6635 -8.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3780 -8.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6635 -7.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9490 -8.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9490 -7.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3780 -7.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9490 -6.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3780 -6.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6635 -5.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2345 -5.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2345 -5.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5201 -4.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9490 -4.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5201 -3.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9490 -3.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2345 -3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
13 2 1 6 0 0 0
2 17 1 0 0 0 0
10 3 1 6 0 0 0
11 4 1 1 0 0 0
12 5 1 1 0 0 0
6 15 1 0 0 0 0
7 15 2 0 0 0 0
8 17 2 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 6 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
M END
> <DATABASE_ID>
FDB027486
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)/t11?,16-,17-,18+,19-,22-/m0/s1
> <INCHI_KEY>
PBTXSZZKPHBHMA-LYFYOZKASA-N
> <FORMULA>
C22H22O9
> <MOLECULAR_WEIGHT>
430.4047
> <EXACT_MASS>
430.126382302
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
42.93493687885252
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.26
> <JCHEM_LOGP>
1.6655398656666658
> <ALOGPS_LOGS>
-2.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.212675281983522
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2414276780051217
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868988000569836
> <JCHEM_POLAR_SURFACE_AREA>
150.59
> <JCHEM_REFRACTIVITY>
104.81420000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.00e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ketoprofen glucuronide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027486
> <GENERIC_NAME>
Ketoprofen glucuronide
$$$$