Mrv1652304102101532D
15 14 0 0 0 0 999 V2000
3.7125 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -2.8579 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
3.3000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.0000 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 0.0000 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
5 4 1 4 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
8 7 1 4 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
11 10 1 4 0 0 0
11 12 2 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
M END
> <DATABASE_ID>
HMDB0340762
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC=CCC=CCC=CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3,(H,14,15)
> <INCHI_KEY>
BDERCABCVXACBE-UHFFFAOYSA-N
> <FORMULA>
C13H20O2
> <MOLECULAR_WEIGHT>
208.301
> <EXACT_MASS>
208.146329884
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
24.360148048556574
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
trideca-3,6,9-trienoic acid
> <ALOGPS_LOGP>
4.67
> <JCHEM_LOGP>
3.837111812666666
> <ALOGPS_LOGS>
-4.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.798797597927831
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
66.63040000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.13e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trideca-3,6,9-trienoic acid
> <JCHEM_VEBER_RULE>
1
$$$$