Mrv1652304102104282D
25 24 0 0 0 0 999 V2000
10.0914 9.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3770 8.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3770 7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9480 6.2388 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
9.3770 6.2388 0.0000 O 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
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 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 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
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340939
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C/CC(O)CCCCCCCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H42O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h12,15,21,23H,2-11,13-14,16-20H2,1H3,(H,24,25)/b15-12-
> <INCHI_KEY>
JCAJKMWPFSRALU-QINSGFPZSA-N
> <FORMULA>
C22H42O3
> <MOLECULAR_WEIGHT>
354.575
> <EXACT_MASS>
354.313395212
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
46.52649573800676
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(16Z)-14-hydroxydocos-16-enoic acid
> <ALOGPS_LOGP>
7.85
> <JCHEM_LOGP>
7.175354584000001
> <ALOGPS_LOGS>
-6.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.401256348532467
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019892188029
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3110907101113654
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
107.47569999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.80e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(16Z)-14-hydroxydocos-16-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$