Mrv1652304102102142D
16 15 0 0 0 0 999 V2000
-1.6204 4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 4 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 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 2 0 0 0 0
14 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340824
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC=CCC=CCC=CCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4,6-7,9-10H,2,5,8,11-13H2,1H3,(H,15,16)
> <INCHI_KEY>
OGNXSHDOHVRKCU-UHFFFAOYSA-N
> <FORMULA>
C14H22O2
> <MOLECULAR_WEIGHT>
222.328
> <EXACT_MASS>
222.161979948
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
26.37311676868397
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
tetradeca-5,8,11-trienoic acid
> <ALOGPS_LOGP>
4.97
> <JCHEM_LOGP>
4.281680477666665
> <ALOGPS_LOGS>
-4.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840522258
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
71.2314
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.70e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tetradeca-5,8,11-trienoic acid
> <JCHEM_VEBER_RULE>
1
$$$$