Mrv0541 02251208212D          

 28 27  0  0  1  0            999 V2000
   14.2911   -3.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0056   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5766   -3.1591    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8622   -2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1641   -3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9891   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2911   -4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7201   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346   -2.3341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1491   -3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7188   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4332   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1477   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8622   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5766   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5766   -5.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  1  7  1  6  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 17 18  1  0  0  0  0
 18 19  1  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  7  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 12  1  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
M  CHG  2   3   1  10  -1
M  END
> <DATABASE_ID>
BMDB0013334

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h7-8,10-11,21H,5-6,9,12-20H2,1-4H3/b8-7-,11-10-/t21-/m0/s1

> <INCHI_KEY>
AHZCIODFJPNPKS-XBDLETADSA-N

> <FORMULA>
C23H41NO4

> <MOLECULAR_WEIGHT>
395.5759

> <EXACT_MASS>
395.303558805

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.2224526622327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
1.6357752801949204

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.17471681475821

> <JCHEM_PKA_STRONGEST_BASIC>
-7.185041591485152

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
139.2427

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013334

> <GENERIC_NAME>
9,12-Hexadecadienoylcarnitine

$$$$