Mrv1652311201723532D          

 17 16  0  0  0  0            999 V2000
 2500.4521 2498.9260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.4521 2499.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7377 2500.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7377 2500.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4521 2501.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4521 2502.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.0232 2501.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.0232 2499.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7377 2498.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7377 2497.6885    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 2499.7377 2496.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9127 2497.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5627 2497.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1666 2498.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8811 2498.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8811 2499.7510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 2502.5955 2498.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  2  10   1  16  -1
M  END
> <DATABASE_ID>
CHEM022387

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+/t10-/m1/s1

> <INCHI_KEY>
WURBQCVBQNMUQT-OLKPEBQYSA-N

> <FORMULA>
C12H21NO4

> <MOLECULAR_WEIGHT>
243.303

> <EXACT_MASS>
243.14705816

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.092495819490598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-2.674568813471746

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.295140408588241

> <JCHEM_PKA_STRONGEST_BASIC>
-6.863909891770237

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
87.31509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tiglylcarnitine

> <CAS>
64191-86-2

$$$$