Mrv0541 02251208212D          

 22 21  0  0  1  0            999 V2000
   14.6484   -4.4614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4734   -4.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2359   -3.7470    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.8234   -3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5214   -4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9504   -3.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2359   -5.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1734   -4.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -4.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4109   -5.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -5.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7609   -3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9359   -3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5234   -4.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   -4.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2859   -5.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8859   -5.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7109   -5.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1234   -4.4614    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1234   -5.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609   -5.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484   -5.8904    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
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  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  2  1  0  0  0  0
 19 18  1  0  0  0  0
 18 20  2  0  0  0  0
 17 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
M  CHG  2   3   1  19  -1
M  END
> <DATABASE_ID>
FDB029385

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(18(2,3)4)13-14-16(19)20/h9-12,15H,5-8,13-14H2,1-4H3/b10-9-,12-11+/t15-/m0/s1

> <INCHI_KEY>
GDMITEPIMYKPHX-USKNYQQNSA-N

> <FORMULA>
C17H29NO4

> <MOLECULAR_WEIGHT>
311.4165

> <EXACT_MASS>
311.209658421

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.559992851004814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(2E,4Z)-deca-2,4-dienoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.4385582301384135

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.146577450990924

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9374948402946535

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
111.6134

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2E,4Z)-deca-2,4-dienoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029385

> <GENERIC_NAME>
2-trans,4-cis-Decadienoylcarnitine

$$$$