Mrv1652304102102022D
17 16 0 0 0 0 999 V2000
2.8066 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 -0.7954 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 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
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
1 16 2 0 0 0 0
1 17 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340786
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(O)\C=C/CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-10-13(15)11-9-12-14(16)17/h9,11,13,15H,2-8,10,12H2,1H3,(H,16,17)/b11-9-
> <INCHI_KEY>
OWKIZCOPGHXCNU-LUAWRHEFSA-N
> <FORMULA>
C14H26O3
> <MOLECULAR_WEIGHT>
242.359
> <EXACT_MASS>
242.188194697
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
29.740203024507807
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3Z)-5-hydroxytetradec-3-enoic acid
> <ALOGPS_LOGP>
4.66
> <JCHEM_LOGP>
3.7747127240000005
> <ALOGPS_LOGS>
-3.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
17.767815687141045
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.587459404284432
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5881577525420267
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
70.51369999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.19e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-5-hydroxytetradec-3-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$