Mrv0541 02241216542D          

 17 15  0  0  0  0            999 V2000
   -2.3267   -1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -1.1257    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0774   -1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273    0.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -1.0506    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4018   -0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -1.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774    0.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005    0.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    1.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005    1.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  CHG  2   2   1   8  -1
M  END
> <DATABASE_ID>
FDB019987

> <DATABASE_NAME>
foodb

> <SMILES>
C[N+](C)(C)CCO.OC(C(O)C([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO.C4H6O6/c1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1

> <INCHI_KEY>
QWJSAWXRUVVRLH-UHFFFAOYSA-M

> <FORMULA>
C9H19NO7

> <MOLECULAR_WEIGHT>
253.2497

> <EXACT_MASS>
253.116151967

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
11.148027674760666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)trimethylazanium 3-carboxy-2,3-dihydroxypropanoate

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889946

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7190410038171646

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462

> <JCHEM_POLAR_SURFACE_AREA>
117.89000000000001

> <JCHEM_REFRACTIVITY>
37.05050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
choline 3-carboxy-2,3-dihydroxypropanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019987

> <GENERIC_NAME>
Choline bitartrate

$$$$