Mrv0541 02241205202D          

 24 22  0  0  1  0            999 V2000
    0.5672    0.8038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    0.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -0.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -0.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -0.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1340   -0.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485    0.3352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8485    1.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629   -0.0773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5629   -0.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    0.3352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2774    1.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9919   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9919   -0.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7064    0.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -0.0773    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   10.1353    0.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -0.9023    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
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM001265

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CO)(CO)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Al](O)O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O7.C4H11NO3.Al.2H2O/c7-1-2(8)3(9)4(10)5(11)6(12)13;5-4(1-6,2-7)3-8;;;/h2-5,7-11H,1H2,(H,12,13);6-8H,1-3,5H2;;2*1H2/q;;+3;;/p-3/t2-,3-,4+,5-;;;;/m1..../s1

> <INCHI_KEY>
GJJYZOBRHIMORS-GQOAHPRESA-K

> <FORMULA>
C10H24AlNO12

> <MOLECULAR_WEIGHT>
377.2786

> <EXACT_MASS>
377.111388678

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.729551383495696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-(hydroxymethyl)propane-1,3-diol; dihydroxyalumanyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

> <JCHEM_LOGP>
-4.3003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.910449088029651

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.683545088531094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.835118099124813

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
42.4726

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
dihydroxyalumanyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate; tris buffer

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1489

> <NAME>
Aloglutamol

> <CAS>
13755-41-4

> <SYNONYMS>
Tasto; Trometamolgluconate aluminum

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Drug; Synthetic Compound

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