Mrv1652304062013172D
35 36 0 0 0 0 999 V2000
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2374 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
1.4289 0.0000 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
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2374 0.0000 O 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
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1017 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 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
7.1447 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5736 4.9499 0.0000 C 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
8.5736 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5736 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9903 6.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1570 6.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0025 4.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0025 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5736 2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
5 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
2 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
26 24 1 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
29 33 1 0 0 0 0
28 34 1 0 0 0 0
27 35 1 0 0 0 0
M END
> <DATABASE_ID>
FDB111737
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H34O9/c1-14(9-10-17-16(3)18(27)11-12-26(17,4)5)7-6-8-15(2)13-19(28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,20-23,25,29-31H,11-12H2,1-5H3,(H,32,33)/b8-6+,10-9+,14-7+,15-13+
> <INCHI_KEY>
SIKFAVWPHMSCBL-FRCNGJHJSA-N
> <FORMULA>
C26H34O9
> <MOLECULAR_WEIGHT>
490.5428
> <EXACT_MASS>
490.220282686
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
52.27475577095379
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.82
> <JCHEM_LOGP>
2.632624127666666
> <ALOGPS_LOGS>
-3.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.212250459730129
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3892099198186108
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6869063371000665
> <JCHEM_POLAR_SURFACE_AREA>
150.59
> <JCHEM_REFRACTIVITY>
130.78259999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.92e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB111737
> <GENERIC_NAME>
4-Ketoretinoic acid glucuronide
$$$$