Mrv1652304102102182D
17 16 0 0 0 0 999 V2000
0.5230 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 -2.5855 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
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 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 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 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>
HMDB0340837
> <DATABASE_NAME>
hmdb
> <SMILES>
C\C=C\C=C/CCCC\C=C/C(O)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-5,10-11,13,15H,6-9,12H2,1H3,(H,16,17)/b3-2+,5-4-,11-10-
> <INCHI_KEY>
ZSFRGPOJJWMLIB-LDKVIHIBSA-N
> <FORMULA>
C14H22O3
> <MOLECULAR_WEIGHT>
238.327
> <EXACT_MASS>
238.156894568
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
27.602536246992106
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4Z,10Z,12E)-3-hydroxytetradeca-4,10,12-trienoic acid
> <ALOGPS_LOGP>
4.03
> <JCHEM_LOGP>
3.2067768706666664
> <ALOGPS_LOGS>
-3.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.930349789194299
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.667317584374359
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9552134881457377
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
72.5929
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.06e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4Z,10Z,12E)-3-hydroxytetradeca-4,10,12-trienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$