Mrv1652304102102202D
18 17 0 0 0 0 999 V2000
0.5230 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.1105 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
1.9520 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
3.3809 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 -2.5855 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 1 0 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 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
1 17 2 0 0 0 0
1 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340842
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CC\C=C/CCCC\C=C/C=C/C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H20O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h5-9,11H,1-4,10,12H2,(H,15,16)(H,17,18)/b7-5-,8-6-,11-9+
> <INCHI_KEY>
FLLZUGRANDPEEY-JDDXFTJCSA-N
> <FORMULA>
C14H20O4
> <MOLECULAR_WEIGHT>
252.31
> <EXACT_MASS>
252.136159124
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
27.556216190764026
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E,4Z,10Z)-tetradeca-2,4,10-trienedioic acid
> <ALOGPS_LOGP>
3.08
> <JCHEM_LOGP>
3.321183858999999
> <ALOGPS_LOGS>
-3.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.284851091979466
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.68048575725497
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
72.87349999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.92e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z,10Z)-tetradeca-2,4,10-trienedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$