LMFA01030185
Mrv1652303312018252D
24 23 0 0 0 0 999 V2000
18.5234 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2379 5.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9524 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6669 5.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3815 5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6669 6.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6984 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9840 5.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2695 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4445 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7301 5.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0156 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1906 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4761 5.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7617 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9367 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2223 5.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5078 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6828 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9684 5.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2539 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4289 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7144 5.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
4 6 2 0 0 0 0
1 7 2 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 10 2 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
12 13 2 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
15 16 2 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
18 19 2 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
21 22 2 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB003003
> <DATABASE_NAME>
foodb
> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
> <INCHI_KEY>
MBMBGCFOFBJSGT-KUBAVDMBSA-N
> <FORMULA>
C22H32O2
> <MOLECULAR_WEIGHT>
328.4883
> <EXACT_MASS>
328.240230268
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
38.626277984771455
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
> <ALOGPS_LOGP>
6.83
> <JCHEM_LOGP>
6.752464827666667
> <ALOGPS_LOGS>
-6.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8854984143453795
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
111.3892
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.86e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
docosahexaenoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB003003
> <GENERIC_NAME>
Doconexent
$$$$