Mrv1652304102102272D
17 16 0 0 0 0 999 V2000
-0.5743 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 4.6184 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 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>
HMDB0340860
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCC\C=C/CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h10-11H,2-9,12-14H2,1H3,(H,16,17)/b11-10-
> <INCHI_KEY>
WUKJHLGRHGXBHM-KHPPLWFESA-N
> <FORMULA>
C15H28O2
> <MOLECULAR_WEIGHT>
240.387
> <EXACT_MASS>
240.208930142
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
30.834583220090412
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5Z)-pentadec-5-enoic acid
> <ALOGPS_LOGP>
6.30
> <JCHEM_LOGP>
5.450092456
> <ALOGPS_LOGS>
-5.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885676019177561
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
73.5992
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.89e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-pentadec-5-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$