Mrv1652304102102122D
16 15 0 0 0 0 999 V2000
-1.0974 6.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 6.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 5.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 2.6664 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
2 4 1 0 0 0 0
5 4 1 4 0 0 0
5 6 2 0 0 0 0
7 6 1 4 0 0 0
7 8 2 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 1 0 0 0 0
15 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340818
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCC=CC=CC=CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-12H,2-6,13H2,1H3,(H,15,16)
> <INCHI_KEY>
BVLQZRTWJIQTOX-UHFFFAOYSA-N
> <FORMULA>
C14H22O2
> <MOLECULAR_WEIGHT>
222.328
> <EXACT_MASS>
222.161979948
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
28.299887349313156
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
tetradeca-3,5,7-trienoic acid
> <ALOGPS_LOGP>
5.30
> <JCHEM_LOGP>
4.281680477666665
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.695837049869948
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
71.23140000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.69e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tetradeca-3,5,7-trienoic acid
> <JCHEM_VEBER_RULE>
1
$$$$