LMFA07070020
  Mrv1652303272016292D          

 26 25  0  0  0  0            999 V2000
   12.7269   -6.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9909   -7.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703   -3.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4631   -4.8929    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5907   -5.6682    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0197   -5.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2980   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8488   -7.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1416   -6.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4198   -7.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0341   -4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8834   -5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125   -6.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7557   -4.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5127   -6.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2972   -6.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8233   -7.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4150   -6.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1728   -6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7641   -7.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4062   -6.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0555   -7.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6977   -7.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3275   -7.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6051   -4.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8689   -6.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
M  CHG  2   4  -1   5   1
M  END
> <DATABASE_ID>
BMDB0063652

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H37NO4/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/h9-10,12-13,19H,5-8,11,14-18H2,1-4H3/b10-9-,13-12-

> <INCHI_KEY>
REUVFPFCXKWJQA-UTJQPWESSA-N

> <FORMULA>
C21H37NO4

> <MOLECULAR_WEIGHT>
367.53

> <EXACT_MASS>
367.272258675

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
42.92376588686529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(5Z,8Z)-tetradeca-5,8-dienoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.42056721086158816

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.235690941127461

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057304580705536

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
130.1079

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5Z,8Z)-tetradeca-5,8-dienoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063652

> <GENERIC_NAME>
(5Z,8Z)-tetradecadienoylcarnitine

$$$$