Mrv0541 02251208212D          

 31 30  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   -4.3966    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
    7.8608   -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
   12.1477   -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  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  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
 31 27  1  0  0  0  0
M  CHG  2   3   1  10  -1
M  END
> <DATABASE_ID>
FDB029400

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)21-25(30)31-23(26(2,3)4)19-20-24(28)29/h12-13,22-23,27H,5-11,14-21H2,1-4H3/b13-12-/t22?,23-/m0/s1

> <INCHI_KEY>
ARMIMRSBKXMKOF-QXZRMERTSA-N

> <FORMULA>
C25H47NO5

> <MOLECULAR_WEIGHT>
441.6444

> <EXACT_MASS>
441.345423619

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.750773184204334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.6560231998615866

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.99979420813214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.059197530295237

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7988900154102545

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
148.84360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029400

> <GENERIC_NAME>
3-Hydroxy-9Z-octadecenoylcarnitine

$$$$