decanoylcar.mol
  Mrv1652303062019112D          

 22 21  0  0  0  0            999 V2000
    2.5006    0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8010    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6441    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.0865    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12  1  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
BMDB0000651

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3

> <INCHI_KEY>
LZOSYCMHQXPBFU-UHFFFAOYSA-N

> <FORMULA>
C17H33NO4

> <MOLECULAR_WEIGHT>
315.4482

> <EXACT_MASS>
315.240958549

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.57371429635232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(decanoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-0.633864135805079

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022333

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
109.4707

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-decanoylcarnitine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000651

> <GENERIC_NAME>
Decanoylcarnitine

> <SYNONYMS>
Decanoylcarnitine

$$$$