Mrv1652302102020362D          

 31 30  0  0  0  0            999 V2000
   11.2120   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9264   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6409   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3554   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0699   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7844   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4988   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2133   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -9.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6423   -8.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6423   -7.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3567   -7.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0713   -7.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0713   -8.6991    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7857   -7.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -7.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -6.6366    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.7528   -6.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1028   -6.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -5.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0686   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3541   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6396   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2106   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   -8.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0686   -7.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  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  2  0  0  0  0
 11  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
 12 11  1  0  0  0  0
 14 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22  1  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  1  0  0  0  0
 31 24  1  0  0  0  0
M  CHG  2  15  -1  18   1
M  END
> <DATABASE_ID>
BMDB0063717

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H49NO5/c1-5-6-7-14-17-22(27)18-15-12-10-8-9-11-13-16-19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3

> <INCHI_KEY>
QAIWREXEZLJMTC-UHFFFAOYSA-N

> <FORMULA>
C25H49NO5

> <MOLECULAR_WEIGHT>
443.6603

> <EXACT_MASS>
443.361073683

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.189571226187596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(12-hydroxyoctadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.5359666571949209

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.48417299279345

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216765302959911

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748234163384202

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
147.94819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(12-hydroxyoctadecanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063717

> <GENERIC_NAME>
12-Hydroxy-12-octadecanoylcarnitine

$$$$