Mrv1652303102016592D
35 36 0 0 0 0 999 V2000
-3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2448 6.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1842 6.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 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
0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 9.4875 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
4.2868 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
8 6 2 0 0 0 0
11 9 2 0 0 0 0
12 10 1 0 0 0 0
14 1 1 0 0 0 0
14 7 2 0 0 0 0
14 9 1 0 0 0 0
15 2 1 0 0 0 0
15 8 1 0 0 0 0
15 13 2 0 0 0 0
16 3 1 0 0 0 0
16 10 1 0 0 0 0
17 11 1 0 0 0 0
17 16 2 0 0 0 0
18 12 1 0 0 0 0
19 13 1 0 0 0 0
21 20 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
23 24 1 1 0 0 0
25 22 1 0 0 0 0
26 4 1 0 0 0 0
26 5 1 0 0 0 0
26 17 1 0 0 0 0
26 18 1 0 0 0 0
27 18 2 0 0 0 0
28 19 2 0 0 0 0
20 29 1 1 0 0 0
21 30 1 1 0 0 0
22 31 1 1 0 0 0
32 24 2 0 0 0 0
33 24 1 0 0 0 0
34 19 1 0 0 0 0
25 34 1 6 0 0 0
35 23 1 0 0 0 0
35 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB034575
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(\C=C\C1=C(C)CCC(=O)C1(C)C)=C\C=C\C(\C)=C\C(=O)O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H34O9/c1-14(9-11-17-16(3)10-12-18(27)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/h6-9,11,13,20-23,25,29-31H,10,12H2,1-5H3,(H,32,33)/b8-6+,11-9+,14-7-,15-13+/t20-,21+,22-,23-,25-/m1/s1
> <INCHI_KEY>
XEIKLAKHCVSUMR-CAHRZYSUSA-N
> <FORMULA>
C26H34O9
> <MOLECULAR_WEIGHT>
490.5428
> <EXACT_MASS>
490.220282686
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
51.36426369238245
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-6-{[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.76
> <JCHEM_LOGP>
2.632624127666666
> <ALOGPS_LOGS>
-3.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.21225045856958
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.389209916695899
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6869063371000665
> <JCHEM_POLAR_SURFACE_AREA>
150.58999999999997
> <JCHEM_REFRACTIVITY>
130.78259999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.02e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-6-{[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-5-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>
FDB034575
> <GENERIC_NAME>
4-Oxo-9-cis-retinoyl-beta-glucuronide
$$$$