Mrv0541 02251208212D          

 30 29  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
    1.4306   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319   -4.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608   -4.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5753   -4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898   -4.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043   -4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7188   -4.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4332   -4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1477   -4.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8622   -4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5766   -4.8090    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
  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
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  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
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
  7 29  1  0  0  0  0
M  CHG  2   3   1  10  -1
M  END
> <DATABASE_ID>
CHEM041194

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(26(2,3)4)21-22-24(27)28/h10-11,23H,5-9,12-22H2,1-4H3/b11-10-/t23-/m0/s1

> <INCHI_KEY>
HITOYGLMAFIRNI-JCKUYFFHSA-N

> <FORMULA>
C25H47NO4

> <MOLECULAR_WEIGHT>
425.645

> <EXACT_MASS>
425.350508997

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
53.13737114714934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(11Z)-octadec-11-enoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.886834266861587

> <ALOGPS_LOGS>
-7.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.17471681475821

> <JCHEM_PKA_STRONGEST_BASIC>
-7.185041591485087

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
147.32810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(11Z)-octadec-11-enoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
11Z-Octadecenylcarnitine

$$$$