HMDB00712.mol
  Mrv1652305231919352D          

 30 29  0  0  0  0            999 V2000
    6.4301    0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7156    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.8562    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1445   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2867   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4301   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
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 17 16  1  0  0  0  0
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 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
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 27 26  1  0  0  0  0
 11 28  2  0  0  0  0
  5 29  2  0  0  0  0
 26 30  2  0  0  0  0
M  CHG  2   1   1   6  -1
M  END
> <DATABASE_ID>
CHEM034944

> <DATABASE_NAME>
chemdb

> <SMILES>
C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H43NO6/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26/h20H,4-19H2,1-3H3,(H-,25,26,27,28)

> <INCHI_KEY>
UNHCPLSWMNPZTD-UHFFFAOYSA-N

> <FORMULA>
C23H43NO6

> <MOLECULAR_WEIGHT>
429.5906

> <EXACT_MASS>
429.309038113

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.481306182523966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(15-carboxypentadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.7133060891949212

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.025359924402982

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.143423633563663

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022759

> <JCHEM_POLAR_SURFACE_AREA>
103.72999999999999

> <JCHEM_REFRACTIVITY>
138.74210000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(15-carboxypentadecanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hexadecanedioic acid mono-L-carnitine ester

> <CAS>
42150-38-9

$$$$