Mrv1652304102102162D
17 16 0 0 0 0 999 V2000
-0.1914 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9533 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6677 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6677 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3822 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3822 3.1895 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
8 7 1 4 0 0 0
8 9 2 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
13 14 1 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>
HMDB0340830
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC=CC=CC=CCC(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/h5-10,13,15H,2-4,11-12H2,1H3,(H,16,17)
> <INCHI_KEY>
BHZDUEQJBTWCOB-UHFFFAOYSA-N
> <FORMULA>
C14H22O3
> <MOLECULAR_WEIGHT>
238.327
> <EXACT_MASS>
238.156894568
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
28.665718426403405
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-hydroxytetradeca-5,7,9-trienoic acid
> <ALOGPS_LOGP>
3.80
> <JCHEM_LOGP>
3.0508694106666665
> <ALOGPS_LOGS>
-3.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.232304322239795
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.579722752738597
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8231456517395648
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
72.74690000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.58e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxytetradeca-5,7,9-trienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$