Mrv1652304102102162D
16 15 0 0 0 0 999 V2000
-3.9552 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
4 2 1 4 0 0 0
4 5 2 0 0 0 0
6 5 1 4 0 0 0
6 7 2 0 0 0 0
8 7 1 4 0 0 0
8 9 2 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
M END
> <DATABASE_ID>
HMDB0340829
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC=CC=CC=CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h8-13H,2-7H2,1H3,(H,15,16)
> <INCHI_KEY>
ZKJKTRBJPFFQFZ-UHFFFAOYSA-N
> <FORMULA>
C14H22O2
> <MOLECULAR_WEIGHT>
222.328
> <EXACT_MASS>
222.161979948
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
27.8120468621498
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
tetradeca-2,4,6-trienoic acid
> <ALOGPS_LOGP>
5.55
> <JCHEM_LOGP>
4.641425624
> <ALOGPS_LOGS>
-5.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.878773975389181
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
71.2081
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.00e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tetradeca-2,4,6-trienoic acid
> <JCHEM_VEBER_RULE>
1
$$$$