Mrv0541 02241218132D          

 31 27  0  0  0  0            999 V2000
   -3.0164    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    1.1681    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9858    2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    0.0824    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -3.0989   -0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -0.8932    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9033    0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825   -1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -2.4049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8758   -1.1681    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  CHG  4   9  -1  11   3  20  -1  30  -1
M  END
> <DATABASE_ID>
FDB011452

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/3C8H16O2.Al/c3*1-2-3-4-5-6-7-8(9)10;/h3*2-7H2,1H3,(H,9,10);/q;;;+3/p-3

> <INCHI_KEY>
VAROLYSFQDGFMV-UHFFFAOYSA-K

> <FORMULA>
C24H45AlO6

> <MOLECULAR_WEIGHT>
456.592

> <EXACT_MASS>
456.303152613

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.951037329124276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion trioctanoate

> <ALOGPS_LOGP>
7.44

> <JCHEM_LOGP>
2.700033457666666

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.192975275996319

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
51.112700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion trioctanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011452

> <GENERIC_NAME>
Aluminium octanoate

$$$$