Mrv1652304102102152D
16 15 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
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
4 5 2 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
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
1 15 2 0 0 0 0
1 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340827
> <DATABASE_NAME>
hmdb
> <SMILES>
C\C=C\C=C/CCCC\C=C/CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-5,10-11H,6-9,12-13H2,1H3,(H,15,16)/b3-2+,5-4-,11-10-
> <INCHI_KEY>
YPGGXCQNZOJXGL-LDKVIHIBSA-N
> <FORMULA>
C14H22O2
> <MOLECULAR_WEIGHT>
222.328
> <EXACT_MASS>
222.161979948
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
26.760450315180172
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4Z,10Z,12E)-tetradeca-4,10,12-trienoic acid
> <ALOGPS_LOGP>
5.09
> <JCHEM_LOGP>
4.281680477666665
> <ALOGPS_LOGS>
-4.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.951012714272395
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
71.23140000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.57e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4Z,10Z,12E)-tetradeca-4,10,12-trienoic acid
> <JCHEM_VEBER_RULE>
1
$$$$