Mrv1652301312018062D          

 26 25  0  0  0  0            999 V2000
   12.5495   -5.8494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2640   -5.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -5.4368    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.5495   -6.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1207   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -7.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6917   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9772   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2627   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9785   -5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6929   -5.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6929   -4.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4074   -5.8494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1193   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -7.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -5.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1206   -5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -4.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1206   -5.0244    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
  1  4  1  6  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  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  1  0  0  0  0
 14  2  1  0  0  0  0
 16 15  2  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  CHG  2   3   1  17  -1
M  END
> <DATABASE_ID>
BMDB0063643

> <DATABASE_NAME>
bmdb

> <SMILES>
C[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H35NO6/c1-20(2,3)16(14-15-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h16H,4-15H2,1-3H3,(H-,21,22,23,24)/t16-/m0/s1

> <INCHI_KEY>
VJPIDPQNAYWULC-INIZCTEOSA-N

> <FORMULA>
C19H35NO6

> <MOLECULAR_WEIGHT>
373.4843

> <EXACT_MASS>
373.246437857

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.880828756387146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(11-carboxyundecanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.738897831471746

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.019087747795995

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.107648722191096

> <JCHEM_PKA_STRONGEST_BASIC>
-7.185041591485403

> <JCHEM_POLAR_SURFACE_AREA>
103.73000000000002

> <JCHEM_REFRACTIVITY>
120.27089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(11-carboxyundecanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063643

> <GENERIC_NAME>
Dodecanedioylcarnitine

$$$$