Mrv1652304102102272D
17 16 0 0 0 0 999 V2000
0.3316 3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 2.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 1.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 3.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 3.5211 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 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 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>
HMDB0340861
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCC\C=C/C\C=C/CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h7-8,10-11H,2-6,9,12-14H2,1H3,(H,16,17)/b8-7-,11-10-
> <INCHI_KEY>
ALMOQLMAYZTLJX-NQLNTKRDSA-N
> <FORMULA>
C15H26O2
> <MOLECULAR_WEIGHT>
238.371
> <EXACT_MASS>
238.193280077
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
29.62586555641248
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5Z,8Z)-pentadeca-5,8-dienoic acid
> <ALOGPS_LOGP>
5.84
> <JCHEM_LOGP>
5.088170799333333
> <ALOGPS_LOGS>
-5.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840522258
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
74.7158
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.44e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z)-pentadeca-5,8-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$