Mrv1652304102102292D
19 18 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 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 4.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 4.8395 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
15 16 1 0 0 0 0
15 17 2 0 0 0 0
1 18 2 0 0 0 0
1 19 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340867
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CC\C=C/CCCC\C=C/C=C/CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h4,6-10H,1-3,5,11-13H2,(H,16,17)(H,18,19)/b6-4-,9-7-,10-8+
> <INCHI_KEY>
HFYMISDQRYNVQB-QPYDMXEFSA-N
> <FORMULA>
C15H22O4
> <MOLECULAR_WEIGHT>
266.337
> <EXACT_MASS>
266.151809188
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
29.849063506646917
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3E,5Z,11Z)-pentadeca-3,5,11-trienedioic acid
> <ALOGPS_LOGP>
3.51
> <JCHEM_LOGP>
3.406007377666666
> <ALOGPS_LOGS>
-3.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.167514007166056
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.544926000524392
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
77.4978
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.27e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3E,5Z,11Z)-pentadeca-3,5,11-trienedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$