Mrv1652304102102132D
16 15 0 0 0 0 999 V2000
1.7605 1.8414 0.0000 O 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
2.4750 0.6039 0.0000 O 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
6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1908 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1908 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9052 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6197 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3342 4.3164 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 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
11 10 1 4 0 0 0
11 12 2 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
15 16 1 4 0 0 0
M END
> <DATABASE_ID>
HMDB0340822
> <DATABASE_NAME>
hmdb
> <SMILES>
CC=CCC=CCC=CCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-3,5-6,8-9H,4,7,10-13H2,1H3,(H,15,16)
> <INCHI_KEY>
JPSABYJDDMJEDW-UHFFFAOYSA-N
> <FORMULA>
C14H22O2
> <MOLECULAR_WEIGHT>
222.328
> <EXACT_MASS>
222.161979948
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
27.213536212465165
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
tetradeca-6,9,12-trienoic acid
> <ALOGPS_LOGP>
5.00
> <JCHEM_LOGP>
4.281680477666665
> <ALOGPS_LOGS>
-4.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.922492763245736
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
71.2314
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.89e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tetradeca-6,9,12-trienoic acid
> <JCHEM_VEBER_RULE>
1
$$$$