Mrv1652304102102192D
18 17 0 0 0 0 999 V2000
0.8546 7.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 5.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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 2 0 0 0 0
2 3 1 0 0 0 0
4 2 1 4 0 0 0
4 5 2 0 0 0 0
6 5 1 4 0 0 0
6 7 2 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
10 11 1 0 0 0 0
11 12 1 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>
HMDB0340840
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CCCCCCC=CC=CC=CC(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/h1,3,5,7,9,11H,2,4,6,8,10,12H2,(H,15,16)(H,17,18)
> <INCHI_KEY>
CVHUJHRMKXFMIX-UHFFFAOYSA-N
> <FORMULA>
C14H20O4
> <MOLECULAR_WEIGHT>
252.31
> <EXACT_MASS>
252.136159124
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
28.84452272372957
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
tetradeca-2,4,6-trienedioic acid
> <ALOGPS_LOGP>
3.18
> <JCHEM_LOGP>
3.321183858999999
> <ALOGPS_LOGS>
-3.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.219746263104855
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.614320168540256
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
72.87349999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.74e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tetradeca-2,4,6-trienedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$