Mrv1572004191601462D          

 34 30  0  0  0  0            999 V2000
    0.3654    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    1.5610    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -1.5179    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0635   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -0.0890    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7615    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492   -0.2041    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1867    0.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -3.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -3.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -4.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -3.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -3.9929    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5911   -3.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -3.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -3.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -4.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -3.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -3.9929    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1821   -3.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 32 31  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  1  0  0  0  0
 33 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
M  CHG  6   8  -1  10  -1  12  -1  19   1  26   1  33   1
M  END
> <DATABASE_ID>
CHEM006122

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.3C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*7H,4-5H2,1-3H3/q;3*+1/p-3

> <INCHI_KEY>
RPERJPYDELTDMR-UHFFFAOYSA-K

> <FORMULA>
C21H47N3O10

> <MOLECULAR_WEIGHT>
501.618

> <EXACT_MASS>
501.326144725

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
14.227786958814349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris((2-hydroxyethyl)trimethylazanium) 2-hydroxypropane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
140.61999999999998

> <JCHEM_REFRACTIVITY>
68.13520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(choline) citrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
IRON-CHOLINE CITRATE COMPLEX

> <CAS>
1336-80-7

> <SYNONYMS>
Ferrocholinate

$$$$