Mrv1652304102102402D
18 17 0 0 0 0 999 V2000
4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5237 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5237 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -2.0329 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 1 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 2 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>
HMDB0340889
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC\C=C\C=C/CCCCCCCCC(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/h4-7H,2-3,8-15H2,1H3,(H,17,18)/b5-4+,7-6-
> <INCHI_KEY>
POHNQQRJOMLPNT-DEQVHDEQSA-N
> <FORMULA>
C16H28O2
> <MOLECULAR_WEIGHT>
252.398
> <EXACT_MASS>
252.208930142
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
32.215088229999715
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(10Z,12E)-hexadeca-10,12-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>
5.021116877046745
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
79.3168
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.06e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10Z,12E)-hexadeca-10,12-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$