Mrv1652304102102072D
17 16 0 0 0 0 999 V2000
3.7125 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 1.3184 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
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 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 2 0 0 0 0
15 17 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340801
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC=CCC=CCC(O)CCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H24O3/c1-2-3-4-5-6-7-10-13(15)11-8-9-12-14(16)17/h3-4,6-7,13,15H,2,5,8-12H2,1H3,(H,16,17)
> <INCHI_KEY>
BDUDVCXKMDFDAX-UHFFFAOYSA-N
> <FORMULA>
C14H24O3
> <MOLECULAR_WEIGHT>
240.343
> <EXACT_MASS>
240.172544633
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
29.100515454892577
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-hydroxytetradeca-8,11-dienoic acid
> <ALOGPS_LOGP>
3.66
> <JCHEM_LOGP>
3.2568836073333323
> <ALOGPS_LOGS>
-3.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.40124259984839
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.64582428781524
> <JCHEM_PKA_STRONGEST_BASIC>
-1.311097039559293
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
71.7843
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.14e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxytetradeca-8,11-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$