Mrv1652304102102392D
18 17 0 0 0 0 999 V2000
2.0921 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
1.3776 5.7454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 5.7454 0.0000 O 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
3 4 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
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 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>
HMDB0340888
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCC\C=C/C=C/C(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/h12-15H,2-11H2,1H3,(H,17,18)/b13-12-,15-14+
> <INCHI_KEY>
OOJGMLFHAQOYIL-FSALDASDSA-N
> <FORMULA>
C16H28O2
> <MOLECULAR_WEIGHT>
252.398
> <EXACT_MASS>
252.208930142
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
32.09955279905386
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,4Z)-hexadeca-2,4-dienoic acid
> <ALOGPS_LOGP>
6.89
> <JCHEM_LOGP>
5.892484610666667
> <ALOGPS_LOGS>
-5.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.944465468321384
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
79.29349999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.36e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z)-hexadeca-2,4-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$