Mrv1652304102101512D
16 15 0 0 0 0 999 V2000
1.0461 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1908 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9052 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6197 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3342 1.8414 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
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
7 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
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340754
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC=CC=CCC(O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H22O3/c1-2-3-4-5-6-7-9-12(14)10-8-11-13(15)16/h4-7,12,14H,2-3,8-11H2,1H3,(H,15,16)
> <INCHI_KEY>
GEUWENSZTDTCHE-UHFFFAOYSA-N
> <FORMULA>
C13H22O3
> <MOLECULAR_WEIGHT>
226.316
> <EXACT_MASS>
226.156894568
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
26.881264342443394
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-hydroxytrideca-7,9-dienoic acid
> <ALOGPS_LOGP>
3.35
> <JCHEM_LOGP>
2.812314942333333
> <ALOGPS_LOGS>
-2.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.539380537001247
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6770278563550045
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2506755457510024
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
67.1833
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.30e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxytrideca-7,9-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$