Mrv0541 02251208172D          

 18 17  0  0  1  0            999 V2000
   11.5367   -4.7931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2512   -4.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9656   -4.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9656   -5.6181    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.5367   -5.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6801   -4.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8223   -4.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8223   -3.5556    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.6473   -3.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9973   -3.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8223   -2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9544   -6.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709   -5.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3873   -6.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1038   -5.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8203   -6.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8203   -6.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793   -6.8276    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  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16  5  1  0  0  0  0
 14 18  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
BMDB0013132

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H25NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,12,14,17H,5-8H2,1-4H3/t9?,10-,12?/m0/s1

> <INCHI_KEY>
PSRQDLCMEPQOQH-YZRBJQDESA-N

> <FORMULA>
C12H25NO5

> <MOLECULAR_WEIGHT>
263.3306

> <EXACT_MASS>
263.173272915

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.19167683122231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(1,3-dihydroxypentyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-4.089304957471747

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.37714512429492

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.322947135859237

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7521767956196443

> <JCHEM_POLAR_SURFACE_AREA>
89.82000000000001

> <JCHEM_REFRACTIVITY>
88.95329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(1,3-dihydroxypentyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013132

> <GENERIC_NAME>
Hydroxyvalerylcarnitine

$$$$