Mrv0541 09051416582D          

 61 57  0  0  0  0            999 V2000
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   -6.0016   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4300   -0.9900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.4300   -3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -2.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5016   -2.8875    0.0000 Al  0  1  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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 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 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  2  0  0  0  0
 60 58  1  0  0  0  0
M  CHG  4  20  -1  40  -1  60  -1  61   3
M  END
> <DATABASE_ID>
T3D1556

> <DATABASE_NAME>
t3db

> <SMILES>
[Al+3].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C18H36O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3

> <INCHI_KEY>
CEGOLXSVJUTHNZ-UHFFFAOYSA-K

> <FORMULA>
C54H105AlO6

> <MOLECULAR_WEIGHT>
877.3894

> <EXACT_MASS>
876.772654533

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16712810289377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion trioctadecanoate

> <ALOGPS_LOGP>
10.81

> <JCHEM_LOGP>
7.145720107666667

> <ALOGPS_LOGS>
-7.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
97.1227

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion tris(n-octadecanoate)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1556

> <NAME>
Aluminium octadecanoate

> <CAS>
637-12-7

> <SYNONYMS>
Aluminium octadecanoic acid; Aluminium stearate; Aluminium trioctadecanoate; Aluminium tristearate; Aluminum (III) stearate; Aluminum octadecanoate; Aluminum stearate; Aluminum trioctadecanoate; Aluminum tristearate; Aluminum(III) stearate; Monoaluminum stearate; Octadecanoic acid, aluminum salt; Stearic acid, aluminum salt

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

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