Mrv0541 02251208172D          

 19 18  0  0  1  0            999 V2000
   13.3348   -5.9035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0473   -5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7599   -5.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7599   -6.7262    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3348   -6.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4724   -5.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6222   -5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6222   -4.6693    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.4450   -4.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995   -4.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6222   -3.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202   -7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9058   -6.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1912   -7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4767   -6.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7621   -7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0476   -6.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202   -7.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1912   -7.9638    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
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 12  5  1  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
FDB029304

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO5/c1-5-6-10(15)7-13(18)19-11(8-12(16)17)9-14(2,3)4/h10-11,15H,5-9H2,1-4H3/t10?,11-/m0/s1

> <INCHI_KEY>
VYEONLJQPYRKAN-DTIOYNMSSA-N

> <FORMULA>
C13H25NO5

> <MOLECULAR_WEIGHT>
275.3413

> <EXACT_MASS>
275.173272915

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.675316380576454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-3.6429498628050787

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000584570038782

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.102434316471343

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798544593356798

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
92.58219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029304

> <GENERIC_NAME>
Hydroxyhexanoycarnitine

$$$$