Mrv1652304102102402D
18 17 0 0 0 0 999 V2000
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
7.9993 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1427 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1427 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5717 1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5717 2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 -2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -1.3184 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 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
1 17 2 0 0 0 0
1 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340890
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C/C=C\CCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-9H,2-5,10-15H2,1H3,(H,17,18)/b7-6-,9-8-
> <INCHI_KEY>
RKRWQJWKOXDDSE-JPDBVBESSA-N
> <FORMULA>
C16H28O2
> <MOLECULAR_WEIGHT>
252.398
> <EXACT_MASS>
252.208930142
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
32.39138187360013
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(8Z,10Z)-hexadeca-8,10-dienoic acid
> <ALOGPS_LOGP>
6.28
> <JCHEM_LOGP>
5.532739464333334
> <ALOGPS_LOGS>
-5.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.955292456255931
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
79.31679999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.09e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(8Z,10Z)-hexadeca-8,10-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$