Mrv1652304102102402D
19 18 0 0 0 0 999 V2000
1.7605 1.8414 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
2.4750 0.6039 0.0000 O 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
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
9.6197 0.6039 0.0000 O 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
11.0487 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7631 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4776 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1921 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
8 7 1 4 0 0 0
8 9 2 0 0 0 0
9 10 1 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
15 13 1 4 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340891
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC=CC(O)CCCC=CCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H28O3/c1-2-3-9-12-15(17)13-10-7-5-4-6-8-11-14-16(18)19/h4-5,9,12,15,17H,2-3,6-8,10-11,13-14H2,1H3,(H,18,19)
> <INCHI_KEY>
KTMHLYHHEFTOLJ-UHFFFAOYSA-N
> <FORMULA>
C16H28O3
> <MOLECULAR_WEIGHT>
268.397
> <EXACT_MASS>
268.203844762
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
33.14024082985018
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
11-hydroxyhexadeca-6,12-dienoic acid
> <ALOGPS_LOGP>
4.76
> <JCHEM_LOGP>
4.301928397333333
> <ALOGPS_LOGS>
-4.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
17.767935640770986
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885821465581027
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5881050965604953
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
80.83229999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.85e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxyhexadeca-6,12-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$