Mrv0541 02251208092D
23 23 0 0 0 0 999 V2000
11.4030 -12.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9906 -12.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4030 -11.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2279 -11.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6404 -10.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4654 -10.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8778 -11.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8778 -10.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7021 -10.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1146 -10.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9395 -10.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3520 -11.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3526 -10.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9414 -9.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3563 -8.7066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1171 -9.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9906 -10.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7051 -10.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9906 -10.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1656 -10.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7531 -10.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7531 -11.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1656 -12.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 17 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029175
> <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
> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-11-17-16(3)10-12-18(21)20(17,4)5/h6-9,11,13H,10,12H2,1-5H3,(H,22,23)/b8-6+,11-9+,14-7+,15-13-
> <INCHI_KEY>
YOFBBAJVETYSCH-IWRFDTMXSA-N
> <FORMULA>
C20H26O3
> <MOLECULAR_WEIGHT>
314.4186
> <EXACT_MASS>
314.188194698
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
36.57001801548519
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
> <ALOGPS_LOGP>
4.83
> <JCHEM_LOGP>
4.347084349666667
> <ALOGPS_LOGS>
-4.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.83826678221873
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9966477449975715
> <JCHEM_PKA_STRONGEST_BASIC>
-7.559579122554959
> <JCHEM_POLAR_SURFACE_AREA>
54.37
> <JCHEM_REFRACTIVITY>
98.48399999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.60e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029175
> <GENERIC_NAME>
4-Oxo-13-cis-retinoate
$$$$