Mrv0541 02251208172D          

 19 18  0  0  1  0            999 V2000
   12.3407   -4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0533   -3.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7658   -4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7658   -5.1457    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3407   -5.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4784   -3.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6282   -3.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6282   -3.0888    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.4509   -3.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8054   -3.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6282   -2.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826   -5.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972   -6.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117   -5.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6262   -6.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3407   -5.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7681   -6.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0553   -6.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826   -5.1457    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
  1  5  1  6  0  0  0
  3  6  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16  5  1  0  0  0  0
 12 19  2  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
BMDB0013129

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h4,6,9H,5,7-8H2,1-3H3,(H-,14,15,16,17)/b6-4+/t9-/m0/s1

> <INCHI_KEY>
JXVUHLILXGZLFR-DNQSNQRASA-N

> <FORMULA>
C12H19NO6

> <MOLECULAR_WEIGHT>
273.2824

> <EXACT_MASS>
273.121237345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.05432860275114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(2E)-4-carboxybut-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-3.9457924028050786

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.150325171419424

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2412157203860907

> <JCHEM_PKA_STRONGEST_BASIC>
-6.815825826284404

> <JCHEM_POLAR_SURFACE_AREA>
103.72999999999999

> <JCHEM_REFRACTIVITY>
89.22439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(2E)-4-carboxybut-2-enoyl]oxy}-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013129

> <GENERIC_NAME>
Glutaconylcarnitine

$$$$