Mrv1533004251508422D
14 13 0 0 0 0 999 V2000
1.5691 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 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
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
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 1.3184 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
4 3 1 4 0 0 0
4 5 2 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
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340652
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC=CCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h4-5H,2-3,6-11H2,1H3,(H,13,14)
> <INCHI_KEY>
OZKLKDKGPNBGPK-UHFFFAOYSA-N
> <FORMULA>
C12H22O2
> <MOLECULAR_WEIGHT>
198.306
> <EXACT_MASS>
198.161979948
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
25.0208627349287
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
dodec-8-enoic acid
> <ALOGPS_LOGP>
4.70
> <JCHEM_LOGP>
4.116386461
> <ALOGPS_LOGS>
-4.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823686047827
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
59.7962
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.53e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dodec-8-enoic acid
> <JCHEM_VEBER_RULE>
1
$$$$