Mrv0541 02231219212D          

 17 16  0  0  1  0            999 V2000
   19.1040  -10.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1040  -12.6230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.3895  -11.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8184   -8.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9605   -8.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6750  -10.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2474  -10.5604    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.5330  -10.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8184  -10.5604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8349  -11.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6600   -9.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9619  -10.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8184  -11.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1040  -11.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1040   -9.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3895   -8.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6750   -9.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_ID>
FDB022843

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/t7-/m0/s1

> <INCHI_KEY>
ZGNBLKBZJBJFDG-ZETCQYMHSA-N

> <FORMULA>
C10H17NO6

> <MOLECULAR_WEIGHT>
247.2451

> <EXACT_MASS>
247.105587281

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.61076810496388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2-carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-4.554152191805079

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.169537385693162

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4676356359550904

> <JCHEM_PKA_STRONGEST_BASIC>
-7.172258267685226

> <JCHEM_POLAR_SURFACE_AREA>
103.73000000000002

> <JCHEM_REFRACTIVITY>
78.98089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2-carboxyacetyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022843

> <GENERIC_NAME>
Malonylcarnitine

$$$$