HMDB02014.mol
  Mrv0541 02231219192D          

 26 25  0  0  0  0            999 V2000
   -5.0012    0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    1.8562    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4137    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   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
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  2  0  0  0  0
  5 25  2  0  0  0  0
 13 26  1  0  0  0  0
 26 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  CHG  2   1   1   6  -1
M  END
> <DATABASE_ID>
BMDB0002014

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h12-13,19H,5-11,14-18H2,1-4H3/b13-12-

> <INCHI_KEY>
NNCBVXBBLABOCB-SEYXRHQNSA-N

> <FORMULA>
C21H39NO4

> <MOLECULAR_WEIGHT>
369.5387

> <EXACT_MASS>
369.287908741

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.59717913488928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(5Z)-tetradec-5-enoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.7824888675282539

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.235690941127461

> <JCHEM_PKA_STRONGEST_BASIC>
-7.05730458065797

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
128.9913

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-5-tetradecenoylcarnitine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002014

> <GENERIC_NAME>
cis-5-Tetradecenoylcarnitine

$$$$