Mrv0541 02251208172D          

 17 16  0  0  1  0            999 V2000
   11.8457   -5.2117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5601   -4.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2746   -5.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2746   -6.0367    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.8457   -6.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9891   -4.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1312   -4.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1312   -3.9742    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9562   -3.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062   -3.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1312   -3.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860   -7.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5997   -6.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4269   -6.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8406   -7.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3587   -7.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5997   -8.1883    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
  5 14  1  0  0  0  0
 15 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
BMDB0013127

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3/t8?,9-/m0/s1

> <INCHI_KEY>
UEFRDQSMQXDWTO-GKAPJAKFSA-N

> <FORMULA>
C11H21NO5

> <MOLECULAR_WEIGHT>
247.2881

> <EXACT_MASS>
247.141972787

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.55555829294417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(3-hydroxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-4.610040922805079

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.407211276790267

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.137752211470946

> <JCHEM_PKA_STRONGEST_BASIC>
-2.620686071792176

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
83.45719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(3-hydroxybutanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013127

> <GENERIC_NAME>
Hydroxybutyrylcarnitine

$$$$