Mrv1652304102101542D
15 14 0 0 0 0 999 V2000
-5.9072 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 0.7145 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 C 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
7 6 1 4 0 0 0
7 8 2 0 0 0 0
9 8 1 4 0 0 0
9 10 2 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
M END
> <DATABASE_ID>
HMDB0340765
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCC=CC=CC=CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h6-11H,2-5,12H2,1H3,(H,14,15)
> <INCHI_KEY>
IFIQEYJOXWSISV-UHFFFAOYSA-N
> <FORMULA>
C13H20O2
> <MOLECULAR_WEIGHT>
208.301
> <EXACT_MASS>
208.146329884
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
26.161747669993233
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
trideca-3,5,7-trienoic acid
> <ALOGPS_LOGP>
4.81
> <JCHEM_LOGP>
3.837111812666666
> <ALOGPS_LOGS>
-4.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.695837049869948
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
66.63040000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.57e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trideca-3,5,7-trienoic acid
> <JCHEM_VEBER_RULE>
1
$$$$