Mrv0541 02251208172D          

 18 17  0  0  1  0            999 V2000
   10.6306   -4.7662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0431   -4.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6306   -3.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8057   -3.3373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8057   -4.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0431   -2.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0431   -5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681   -5.4807    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.8681   -4.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681   -6.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6931   -5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477   -4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6622   -5.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3767   -4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0912   -5.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -5.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477   -3.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0912   -6.0038    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  1  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  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 15  5  1  0  0  0  0
 15 18  2  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
CHEM041119

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h4-5,8H,6-7H2,1-3H3,(H-,13,14,15,16)/b5-4+/t8-/m0/s1

> <INCHI_KEY>
QMRSJQVUNCCUCI-ZJELKQJVSA-N

> <FORMULA>
C11H17NO6

> <MOLECULAR_WEIGHT>
259.2558

> <EXACT_MASS>
259.105587281

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.949577698353103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-4.030615921471746

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.054598889998025

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.161534632026481

> <JCHEM_PKA_STRONGEST_BASIC>
-6.856750006289515

> <JCHEM_POLAR_SURFACE_AREA>
103.72999999999999

> <JCHEM_REFRACTIVITY>
84.60009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fumarycarnitine

$$$$