Mrv1652305221920572D
22 21 0 0 0 0 999 V2000
0.8546 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 1.3184 0.0000 O 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 2 0 0 0 0
4 5 1 4 0 0 0
6 5 1 0 0 0 0
7 6 2 0 0 0 0
7 8 1 4 0 0 0
9 8 1 0 0 0 0
10 9 2 0 0 0 0
10 11 1 4 0 0 0
12 11 1 0 0 0 0
13 12 2 0 0 0 0
13 14 1 4 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 2 0 0 0 0
22 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022887
> <DATABASE_NAME>
foodb
> <SMILES>
CCC=CCC=CCC=CCC=CCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)
> <INCHI_KEY>
HQPCSDADVLFHHO-UHFFFAOYSA-N
> <FORMULA>
C20H32O2
> <MOLECULAR_WEIGHT>
304.4669
> <EXACT_MASS>
304.240230268
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
38.40525748296798
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
icosa-8,11,14,17-tetraenoic acid
> <ALOGPS_LOGP>
6.83
> <JCHEM_LOGP>
6.587170811
> <ALOGPS_LOGS>
-6.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823686047827
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
99.954
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.65e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
icosa-8,11,14,17-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022887
> <GENERIC_NAME>
cis-8,11,14,17-Eicosatetraenoic acid
$$$$