Mrv1652304102101552D
15 14 0 0 0 0 999 V2000
5.7750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 2.1434 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
3.3000 1.4289 0.0000 C 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
2.0625 0.7145 0.0000 C 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
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 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
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 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
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
1 14 2 0 0 0 0
1 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340767
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC\C=C\CC\C=C\C=C\CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h4-5,8-11H,2-3,6-7,12H2,1H3,(H,14,15)/b5-4+,9-8+,11-10+
> <INCHI_KEY>
KHVQQHRJAVRKPG-BGSOEHRXSA-N
> <FORMULA>
C13H20O2
> <MOLECULAR_WEIGHT>
208.301
> <EXACT_MASS>
208.146329884
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
25.645518937022025
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3E,5E,9E)-trideca-3,5,9-trienoic acid
> <ALOGPS_LOGP>
4.72
> <JCHEM_LOGP>
3.837111812666666
> <ALOGPS_LOGS>
-4.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.798652389862416
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
66.6304
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.76e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,9E)-trideca-3,5,9-trienoic acid
> <JCHEM_VEBER_RULE>
1
$$$$