Mrv1652304102102192D
18 17 0 0 0 0 999 V2000
-1.6204 5.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.7145 0.0000 C 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
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 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.1105 0.0000 O 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
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340839
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CCCC=CCC=CCC=CCC(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/h1,3-4,6-7,9H,2,5,8,10-12H2,(H,15,16)(H,17,18)
> <INCHI_KEY>
BTLYVUATTVFFFN-UHFFFAOYSA-N
> <FORMULA>
C14H20O4
> <MOLECULAR_WEIGHT>
252.31
> <EXACT_MASS>
252.136159124
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
27.40275291607098
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
tetradeca-3,6,9-trienedioic acid
> <ALOGPS_LOGP>
3.16
> <JCHEM_LOGP>
2.9614387126666655
> <ALOGPS_LOGS>
-3.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.110441321409635
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.508128117040455
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
72.8968
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.85e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tetradeca-3,6,9-trienedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$