Mrv1652304102100482D
13 12 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
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
4.8099 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 3.6020 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
7 6 1 4 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
10 9 1 4 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340620
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC=CCC=CCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h3-4,6-7H,2,5,8-10H2,1H3,(H,12,13)
> <INCHI_KEY>
GMXPWUDCZWPMBL-UHFFFAOYSA-N
> <FORMULA>
C11H18O2
> <MOLECULAR_WEIGHT>
182.263
> <EXACT_MASS>
182.13067982
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
21.087250917078055
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
undeca-5,8-dienoic acid
> <ALOGPS_LOGP>
3.58
> <JCHEM_LOGP>
3.3098961393333335
> <ALOGPS_LOGS>
-3.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840522258
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
56.3118
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.69e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
undeca-5,8-dienoic acid
> <JCHEM_VEBER_RULE>
1
$$$$