Mrv1652304102103272D
20 19 0 0 0 0 999 V2000
7.2336 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9480 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3770 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0914 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8059 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5204 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5204 4.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2349 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9493 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6638 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3783 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0927 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8072 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5217 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2362 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9506 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6651 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3796 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6651 4.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 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
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
15 16 1 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
18 20 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340911
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCC(O)CCCCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H34O3/c1-2-3-4-10-13-16(18)14-11-8-6-5-7-9-12-15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)
> <INCHI_KEY>
QSGIINWYDRDLGB-UHFFFAOYSA-N
> <FORMULA>
C17H34O3
> <MOLECULAR_WEIGHT>
286.456
> <EXACT_MASS>
286.250794955
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
37.2677801025386
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
11-hydroxyheptadecanoic acid
> <ALOGPS_LOGP>
6.05
> <JCHEM_LOGP>
5.314432915666666
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.48417299279345
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9520199128261515
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748229905497332
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
83.35409999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.86e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxyheptadecanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$