Mrv1652304102102372D
19 18 0 0 0 0 999 V2000
-0.5743 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 2.1434 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
3.7125 1.3184 0.0000 O 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
-0.5743 -1.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 0.0809 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 1 0 0 0 0
6 7 2 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
9 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
15 16 1 0 0 0 0
16 17 1 0 0 0 0
1 18 2 0 0 0 0
1 19 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340882
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC(O)C\C=C\CCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H30O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h7,10,15,17H,2-6,8-9,11-14H2,1H3,(H,18,19)/b10-7+
> <INCHI_KEY>
CWVZMBWYQGKSCA-JXMROGBWSA-N
> <FORMULA>
C16H30O3
> <MOLECULAR_WEIGHT>
270.413
> <EXACT_MASS>
270.219494826
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
34.17396131527279
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(6E)-9-hydroxyhexadec-6-enoic acid
> <ALOGPS_LOGP>
5.34
> <JCHEM_LOGP>
4.507942594
> <ALOGPS_LOGS>
-4.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.401256348532453
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.553257059664953
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3110913174025285
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
79.8697
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.23e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6E)-9-hydroxyhexadec-6-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$