Mrv1652304102102322D
19 18 0 0 0 0 999 V2000
2.9980 2.5559 0.0000 O 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
3.7125 1.3184 0.0000 O 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 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1427 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5717 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2862 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0006 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7151 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4296 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7151 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
2 4 1 0 0 0 0
4 5 1 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
10 9 1 4 0 0 0
10 11 2 0 0 0 0
12 11 1 4 0 0 0
12 13 2 0 0 0 0
14 13 1 4 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340875
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CCCCCCC=CC=CC=CCC(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/h1-2,4,6,8,10H,3,5,7,9,11-13H2,(H,16,17)(H,18,19)
> <INCHI_KEY>
ZMIOYBQWTAVFNU-UHFFFAOYSA-N
> <FORMULA>
C15H22O4
> <MOLECULAR_WEIGHT>
266.337
> <EXACT_MASS>
266.151809188
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
31.452060947268542
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
pentadeca-3,5,7-trienedioic acid
> <ALOGPS_LOGP>
3.50
> <JCHEM_LOGP>
3.406007377666666
> <ALOGPS_LOGS>
-3.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.145688709770797
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5054407963550815
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
77.4978
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.14e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pentadeca-3,5,7-trienedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$