Mrv1652306251823462D          

 33 32  0  0  1  0            999 V2000
    5.1414    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5717   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -1.3184    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2862   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -3.3809    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9993   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  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 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
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 20  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  2  0  0  0  0
 28 24  1  0  0  0  0
 29 25  2  0  0  0  0
 23 30  1  1  0  0  0
 30 25  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 23 33  1  1  0  0  0
M  CHG  2  26   1  28  -1
M  END
> <DATABASE_ID>
FDB023614

> <DATABASE_NAME>
foodb

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

> <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/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m0/s1

> <INCHI_KEY>
ASTZXVSQSSBFOS-FRHQNKJESA-N

> <FORMULA>
C25H47NO4

> <MOLECULAR_WEIGHT>
425.645

> <EXACT_MASS>
425.350508997

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.93914647892562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(9Z)-octadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.886834266861587

> <ALOGPS_LOGS>
-7.86

> <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>
147.32810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(9Z)-octadec-9-enoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023614

> <GENERIC_NAME>
Oleoylcarnitine

$$$$