Mrv1652304102101512D
16 15 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
6.5704 1.3184 0.0000 O 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
10.1427 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 4.6184 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
9 10 1 0 0 0 0
11 10 1 4 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 4 0 0 0
M END
> <DATABASE_ID>
HMDB0340755
> <DATABASE_NAME>
hmdb
> <SMILES>
CC=CCC=CCCC(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/h2-3,5-6,12,14H,4,7-11H2,1H3,(H,15,16)
> <INCHI_KEY>
HEWAMWMJYXAGEO-UHFFFAOYSA-N
> <FORMULA>
C13H22O3
> <MOLECULAR_WEIGHT>
226.316
> <EXACT_MASS>
226.156894568
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
26.80900362326593
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-hydroxytrideca-8,11-dienoic acid
> <ALOGPS_LOGP>
3.34
> <JCHEM_LOGP>
2.812314942333333
> <ALOGPS_LOGS>
-2.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.64634847655937
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.645803742014536
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2038878839758427
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
67.1833
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.55e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxytrideca-8,11-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$