Mrv1652304102102172D
17 16 0 0 0 0 999 V2000
1.0461 1.4289 0.0000 O 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
1.7605 2.6664 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
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 2.6664 0.0000 O 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
8.1908 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9052 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6197 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3342 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3342 2.6664 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
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 4 0 0 0
10 11 2 0 0 0 0
12 11 1 4 0 0 0
12 13 2 0 0 0 0
14 13 1 4 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340832
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC=CC=CC=CCCCC(O)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h3-8,13,15H,2,9-12H2,1H3,(H,16,17)
> <INCHI_KEY>
CNDAEIJISCMBTH-UHFFFAOYSA-N
> <FORMULA>
C14H22O3
> <MOLECULAR_WEIGHT>
238.327
> <EXACT_MASS>
238.156894568
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
28.525692355958185
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-hydroxytetradeca-7,9,11-trienoic acid
> <ALOGPS_LOGP>
3.74
> <JCHEM_LOGP>
3.0508694106666665
> <ALOGPS_LOGS>
-3.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.28795300288046
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.641186076191527
> <JCHEM_PKA_STRONGEST_BASIC>
-2.798825938394434
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
72.74690000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.23e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxytetradeca-7,9,11-trienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$