Mrv1652304102102072D
17 16 0 0 0 0 999 V2000
2.9980 2.5559 0.0000 O 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
3.7125 1.3184 0.0000 O 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
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
7.2849 3.3809 0.0000 O 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 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1427 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5717 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2862 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0006 2.5559 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
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
11 10 1 4 0 0 0
11 12 2 0 0 0 0
13 12 1 4 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340803
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC=CC=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/h4-7,13,15H,2-3,8-12H2,1H3,(H,16,17)
> <INCHI_KEY>
IMPUNPREEKXJFB-UHFFFAOYSA-N
> <FORMULA>
C14H24O3
> <MOLECULAR_WEIGHT>
240.343
> <EXACT_MASS>
240.172544633
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
29.466143180004053
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-hydroxytetradeca-8,10-dienoic acid
> <ALOGPS_LOGP>
3.78
> <JCHEM_LOGP>
3.2568836073333323
> <ALOGPS_LOGS>
-3.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.470200183336974
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.70778084307792
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2809349543974702
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
71.7843
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.15e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxytetradeca-8,10-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$