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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 00:03:59 UTC

Update Date

2021-09-24 00:03:59 UTC

HMDB ID

HMDB0303188

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aluminum caprate

Description

aluminium(3+) ion tridecanoate belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on aluminium(3+) ion tridecanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241221382D          

 37 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.2750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -3.1625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6197   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -3.1625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6464   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5043   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9332   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6477   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0766   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
 20 21  1  0  0  0  0
 21 22  1  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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  CHG  4   1   3   2  -1  14  -1  26  -1
M  END

HMDB0303188
     RDKit          3D
Aluminum caprate
 94 90  0  0  0  0  0  0  0  0999 V2000
    4.6709    0.4845    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.0008   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351   -0.2968    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -0.7713   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -1.1095   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.0787   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.3920   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    0.7021    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310    0.1050    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    1.1143    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4175    0.7247    0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8484    2.4249    1.0326 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.2778    0.6906   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    1.1342    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.6926    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -0.7883   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.1554   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -0.7376    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -1.2154   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -0.8633    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960    0.6268    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    1.3439   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628    1.2854   -1.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    2.1150   -1.2286 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8216   -0.7429   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807    0.0856   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.3253    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    0.5665   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    0.2128    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    1.1274    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.8639    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -0.5249    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209   -0.9407   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031   -0.1091   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    0.8438   -0.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -0.3901   -2.2371 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    5.1397   -0.3947    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    1.0916    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    1.0796    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    0.7119   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210   -0.9924   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    0.6281    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -1.0223    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.0161   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -1.7048   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -1.9600   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -1.4506   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.9173   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    0.3778    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -1.2100    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -0.7045   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.5206   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    1.0677    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -0.7520    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723   -0.2849   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    1.5299   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -0.0770    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.3396   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    2.2559    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    0.7995    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    1.0110    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    1.1846   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.3493    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942   -1.1064   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -2.2663   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -0.7026   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -1.2059    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    0.3735    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -0.8585   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331   -2.3222   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -1.3706    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124   -1.2018   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    0.7749    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    1.0632    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064   -1.8068   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5169   -0.5867   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3252   -0.2827    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -0.0378   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    1.1537   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -0.1888    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -1.3907   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883    1.5992   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.3709   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -0.8486    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.2835    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.9790   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    2.1936    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    1.0160    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    1.5805    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -1.2182    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373   -0.5736    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -0.9327   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -1.9770   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 25 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 33 94  1  0
M  CHG  4  12  -1  24  -1  36  -1  37   3
M  END


  Mrv0541 02241221382D          

 37 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.2750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -3.1625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6197   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -3.1625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6464   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5043   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9332   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6477   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0766   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
 20 21  1  0  0  0  0
 21 22  1  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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  CHG  4   1   3   2  -1  14  -1  26  -1
M  END
> <DATABASE_ID>
HMDB0303188

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/3C10H20O2.Al/c3*1-2-3-4-5-6-7-8-9-10(11)12;/h3*2-9H2,1H3,(H,11,12);/q;;;+3/p-3

> <INCHI_KEY>
ISGZBAMXNZISAX-UHFFFAOYSA-K

> <FORMULA>
C30H57AlO6

> <MOLECULAR_WEIGHT>
540.7515

> <EXACT_MASS>
540.397052997

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.138997293255812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion tridecanoate

> <ALOGPS_LOGP>
9.20

> <JCHEM_LOGP>
3.5891707876666663

> <ALOGPS_LOGS>
-7.51

> <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>
60.314699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion tridecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303188
     RDKit          3D
Aluminum caprate
 94 90  0  0  0  0  0  0  0  0999 V2000
    4.6709    0.4845    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.0008   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351   -0.2968    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -0.7713   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -1.1095   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.0787   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.3920   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    0.7021    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310    0.1050    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    1.1143    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4175    0.7247    0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8484    2.4249    1.0326 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.2778    0.6906   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    1.1342    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.6926    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -0.7883   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.1554   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -0.7376    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -1.2154   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -0.8633    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960    0.6268    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    1.3439   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628    1.2854   -1.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    2.1150   -1.2286 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8216   -0.7429   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807    0.0856   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.3253    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    0.5665   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    0.2128    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    1.1274    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.8639    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -0.5249    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209   -0.9407   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031   -0.1091   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    0.8438   -0.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -0.3901   -2.2371 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    5.1397   -0.3947    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    1.0916    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    1.0796    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    0.7119   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210   -0.9924   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    0.6281    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -1.0223    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.0161   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -1.7048   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -1.9600   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -1.4506   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.9173   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    0.3778    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -1.2100    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -0.7045   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.5206   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    1.0677    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -0.7520    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723   -0.2849   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    1.5299   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -0.0770    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.3396   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    2.2559    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    0.7995    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    1.0110    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    1.1846   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.3493    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942   -1.1064   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -2.2663   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -0.7026   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -1.2059    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    0.3735    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -0.8585   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331   -2.3222   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -1.3706    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124   -1.2018   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    0.7749    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    1.0632    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064   -1.8068   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5169   -0.5867   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3252   -0.2827    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -0.0378   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    1.1537   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -0.1888    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -1.3907   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883    1.5992   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.3709   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -0.8486    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.2835    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.9790   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    2.1936    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    1.0160    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    1.5805    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -1.2182    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373   -0.5736    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -0.9327   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -1.9770   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 25 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 33 94  1  0
M  CHG  4  12  -1  24  -1  36  -1  37   3
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Al   UNK     0       0.000   0.000   0.000  0.00  0.00          Al+3
HETATM    2  O   UNK     0       3.960  -0.513   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       5.294   0.257   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.294   1.797   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.627  -0.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.961   0.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.295  -0.513   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.628   0.257   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.962  -0.513   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.296   0.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.629  -0.513   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.963   0.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.297  -0.513   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.224  -5.903   0.000  0.00  0.00           O-1
HETATM   15  C   UNK     0      -4.890  -5.133   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.890  -3.593   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.557  -5.903   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.223  -5.133   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.889  -5.903   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.445  -5.133   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.778  -5.903   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.112  -5.133   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.446  -5.903   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.779  -5.133   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.113  -5.903   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.073  -5.903   0.000  0.00  0.00           O-1
HETATM   27  C   UNK     0      12.407  -5.133   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.407  -3.593   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.740  -5.903   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.074  -5.133   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.408  -5.903   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.741  -5.133   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.075  -5.903   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.409  -5.133   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.742  -5.903   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.076  -5.133   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.410  -5.903   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   66    0
END

COMPND    HMDB0303188
HETATM    1  C1  UNL     1       4.671   0.485   1.114  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.899   0.001  -0.068  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.435  -0.297   0.274  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.793  -0.771  -1.010  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.337  -1.109  -0.844  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.480   0.079  -0.377  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.912  -0.392  -0.252  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.841   0.702   0.210  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.231   0.105   0.293  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.227   1.114   0.743  1.00  0.00           C  
HETATM   11  O1  UNL     1      -6.417   0.725   0.847  1.00  0.00           O  
HETATM   12  O2  UNL     1      -4.848   2.425   1.033  1.00  0.00           O1-
HETATM   13  C11 UNL     1       4.278   0.691  -0.394  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.213   1.134   0.578  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.862   0.693   0.051  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.759  -0.788  -0.110  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.411  -1.155  -0.638  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.746  -0.738   0.242  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.005  -1.215  -0.484  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.252  -0.863   0.282  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.396   0.627   0.480  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.465   1.344  -0.823  1.00  0.00           C  
HETATM   23  O3  UNL     1      -4.463   1.285  -1.578  1.00  0.00           O  
HETATM   24  O4  UNL     1      -2.379   2.115  -1.229  1.00  0.00           O1-
HETATM   25  C21 UNL     1      -4.822  -0.743  -0.527  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.581   0.086  -0.779  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.451  -0.325   0.148  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.257   0.567  -0.189  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.074   0.213   0.706  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.067   1.127   0.322  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.299   0.864   1.151  1.00  0.00           C  
HETATM   32  C28 UNL     1       2.822  -0.525   1.017  1.00  0.00           C  
HETATM   33  C29 UNL     1       3.221  -0.941  -0.357  1.00  0.00           C  
HETATM   34  C30 UNL     1       4.303  -0.109  -0.934  1.00  0.00           C  
HETATM   35  O5  UNL     1       4.870   0.844  -0.371  1.00  0.00           O  
HETATM   36  O6  UNL     1       4.760  -0.390  -2.237  1.00  0.00           O1-
HETATM   37 AL1  UNL     1       0.000   0.000   0.000  1.00  0.00          AL3+
HETATM   38  H1  UNL     1       5.140  -0.395   1.628  1.00  0.00           H  
HETATM   39  H2  UNL     1       4.095   1.092   1.827  1.00  0.00           H  
HETATM   40  H3  UNL     1       5.542   1.080   0.716  1.00  0.00           H  
HETATM   41  H4  UNL     1       3.894   0.712  -0.913  1.00  0.00           H  
HETATM   42  H5  UNL     1       4.321  -0.992  -0.389  1.00  0.00           H  
HETATM   43  H6  UNL     1       1.912   0.628   0.587  1.00  0.00           H  
HETATM   44  H7  UNL     1       2.351  -1.022   1.093  1.00  0.00           H  
HETATM   45  H8  UNL     1       1.968   0.016  -1.765  1.00  0.00           H  
HETATM   46  H9  UNL     1       2.312  -1.705  -1.306  1.00  0.00           H  
HETATM   47  H10 UNL     1       0.265  -1.960  -0.138  1.00  0.00           H  
HETATM   48  H11 UNL     1      -0.036  -1.451  -1.824  1.00  0.00           H  
HETATM   49  H12 UNL     1      -0.359   0.917  -1.059  1.00  0.00           H  
HETATM   50  H13 UNL     1      -0.111   0.378   0.625  1.00  0.00           H  
HETATM   51  H14 UNL     1      -1.956  -1.210   0.486  1.00  0.00           H  
HETATM   52  H15 UNL     1      -2.251  -0.704  -1.265  1.00  0.00           H  
HETATM   53  H16 UNL     1      -2.890   1.521  -0.528  1.00  0.00           H  
HETATM   54  H17 UNL     1      -2.574   1.068   1.212  1.00  0.00           H  
HETATM   55  H18 UNL     1      -4.230  -0.752   1.015  1.00  0.00           H  
HETATM   56  H19 UNL     1      -4.572  -0.285  -0.694  1.00  0.00           H  
HETATM   57  H20 UNL     1       4.964   1.530  -0.656  1.00  0.00           H  
HETATM   58  H21 UNL     1       4.937  -0.077   0.091  1.00  0.00           H  
HETATM   59  H22 UNL     1       3.854   0.340  -1.357  1.00  0.00           H  
HETATM   60  H23 UNL     1       3.202   2.256   0.543  1.00  0.00           H  
HETATM   61  H24 UNL     1       3.394   0.799   1.600  1.00  0.00           H  
HETATM   62  H25 UNL     1       1.043   1.011   0.760  1.00  0.00           H  
HETATM   63  H26 UNL     1       1.624   1.185  -0.907  1.00  0.00           H  
HETATM   64  H27 UNL     1       2.058  -1.349   0.786  1.00  0.00           H  
HETATM   65  H28 UNL     1       2.494  -1.106  -0.907  1.00  0.00           H  
HETATM   66  H29 UNL     1       0.323  -2.266  -0.825  1.00  0.00           H  
HETATM   67  H30 UNL     1       0.216  -0.703  -1.635  1.00  0.00           H  
HETATM   68  H31 UNL     1      -0.694  -1.206   1.234  1.00  0.00           H  
HETATM   69  H32 UNL     1      -0.813   0.373   0.290  1.00  0.00           H  
HETATM   70  H33 UNL     1      -2.019  -0.858  -1.509  1.00  0.00           H  
HETATM   71  H34 UNL     1      -1.933  -2.322  -0.510  1.00  0.00           H  
HETATM   72  H35 UNL     1      -3.298  -1.371   1.244  1.00  0.00           H  
HETATM   73  H36 UNL     1      -4.112  -1.202  -0.329  1.00  0.00           H  
HETATM   74  H37 UNL     1      -4.398   0.775   0.979  1.00  0.00           H  
HETATM   75  H38 UNL     1      -2.658   1.063   1.162  1.00  0.00           H  
HETATM   76  H39 UNL     1      -4.606  -1.807  -0.392  1.00  0.00           H  
HETATM   77  H40 UNL     1      -5.517  -0.587  -1.386  1.00  0.00           H  
HETATM   78  H41 UNL     1      -5.325  -0.283   0.366  1.00  0.00           H  
HETATM   79  H42 UNL     1      -3.226  -0.038  -1.820  1.00  0.00           H  
HETATM   80  H43 UNL     1      -3.794   1.154  -0.561  1.00  0.00           H  
HETATM   81  H44 UNL     1      -2.751  -0.189   1.215  1.00  0.00           H  
HETATM   82  H45 UNL     1      -2.227  -1.391  -0.015  1.00  0.00           H  
HETATM   83  H46 UNL     1      -1.588   1.599  -0.067  1.00  0.00           H  
HETATM   84  H47 UNL     1      -1.023   0.371  -1.247  1.00  0.00           H  
HETATM   85  H48 UNL     1       0.162  -0.849   0.493  1.00  0.00           H  
HETATM   86  H49 UNL     1      -0.355   0.284   1.768  1.00  0.00           H  
HETATM   87  H50 UNL     1       1.256   0.979  -0.759  1.00  0.00           H  
HETATM   88  H51 UNL     1       0.799   2.194   0.462  1.00  0.00           H  
HETATM   89  H52 UNL     1       2.034   1.016   2.219  1.00  0.00           H  
HETATM   90  H53 UNL     1       3.110   1.581   0.935  1.00  0.00           H  
HETATM   91  H54 UNL     1       2.107  -1.218   1.499  1.00  0.00           H  
HETATM   92  H55 UNL     1       3.737  -0.574   1.680  1.00  0.00           H  
HETATM   93  H56 UNL     1       2.391  -0.933  -1.085  1.00  0.00           H  
HETATM   94  H57 UNL     1       3.660  -1.977  -0.257  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   11   12
CONECT   13   14   57   58   59
CONECT   14   15   60   61
CONECT   15   16   62   63
CONECT   16   17   64   65
CONECT   17   18   66   67
CONECT   18   19   68   69
CONECT   19   20   70   71
CONECT   20   21   72   73
CONECT   21   22   74   75
CONECT   22   23   23   24
CONECT   25   26   76   77   78
CONECT   26   27   79   80
CONECT   27   28   81   82
CONECT   28   29   83   84
CONECT   29   30   85   86
CONECT   30   31   87   88
CONECT   31   32   89   90
CONECT   32   33   91   92
CONECT   33   34   93   94
CONECT   34   35   35   36
END

HMDB0303188
     RDKit          3D
Aluminum caprate
 94 90  0  0  0  0  0  0  0  0999 V2000
    4.6709    0.4845    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.0008   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351   -0.2968    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -0.7713   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -1.1095   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.0787   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.3920   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    0.7021    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310    0.1050    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    1.1143    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4175    0.7247    0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8484    2.4249    1.0326 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.2778    0.6906   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    1.1342    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.6926    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -0.7883   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.1554   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -0.7376    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -1.2154   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -0.8633    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960    0.6268    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    1.3439   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628    1.2854   -1.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    2.1150   -1.2286 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8216   -0.7429   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807    0.0856   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.3253    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    0.5665   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    0.2128    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    1.1274    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.8639    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -0.5249    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209   -0.9407   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031   -0.1091   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    0.8438   -0.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -0.3901   -2.2371 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    5.1397   -0.3947    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    1.0916    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    1.0796    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    0.7119   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210   -0.9924   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    0.6281    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -1.0223    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.0161   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -1.7048   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -1.9600   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -1.4506   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.9173   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    0.3778    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -1.2100    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -0.7045   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.5206   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    1.0677    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -0.7520    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723   -0.2849   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    1.5299   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -0.0770    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.3396   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    2.2559    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    0.7995    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    1.0110    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    1.1846   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.3493    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942   -1.1064   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -2.2663   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -0.7026   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -1.2059    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    0.3735    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -0.8585   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331   -2.3222   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -1.3706    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124   -1.2018   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    0.7749    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    1.0632    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064   -1.8068   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5169   -0.5867   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3252   -0.2827    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -0.0378   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    1.1537   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -0.1888    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -1.3907   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883    1.5992   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.3709   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -0.8486    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.2835    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.9790   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    2.1936    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    1.0160    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    1.5805    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -1.2182    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373   -0.5736    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -0.9327   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -1.9770   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 25 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 33 94  1  0
M  CHG  4  12  -1  24  -1  36  -1  37   3
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Aluminium(3+) ion tridecanoic acid	Generator
Aluminum capric acid	Generator

Chemical Formula

C₃₀H₅₇AlO₆

Average Molecular Weight

540.7515

Monoisotopic Molecular Weight

540.397052997

IUPAC Name

aluminium(3+) ion tridecanoate

Traditional Name

aluminium(3+) ion tridecanoate

CAS Registry Number

Not Available

SMILES

[Al+3].CCCCCCCCCC([O-])=O.CCCCCCCCCC([O-])=O.CCCCCCCCCC([O-])=O

InChI Identifier

InChI=1S/3C10H20O2.Al/c3*1-2-3-4-5-6-7-8-9-10(11)12;/h3*2-9H2,1H3,(H,11,12);/q;;;+3/p-3

InChI Key

ISGZBAMXNZISAX-UHFFFAOYSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Carboxylic acid salt
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic aluminium salt
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0303188)
extracellular (HMDB: HMDB0303188)

Not Available

EC 1.9.3.1 (cytochrome c oxidase) inhibitor (HMDB: HMDB0303188)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.2	ALOGPS
logP	3.59	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	60.31 m³·mol⁻¹	ChemAxon
Polarizability	21.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	252.301	32859911
AllCCS	[M+H-H2O]+	251.31	32859911
AllCCS	[M+Na]+	253.44	32859911
AllCCS	[M+NH4]+	253.19	32859911
AllCCS	[M-H]-	215.246	32859911
AllCCS	[M+Na-2H]-	218.575	32859911
AllCCS	[M+HCOO]-	222.366	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum caprate 10V, Positive-QTOF	splash10-0006-0000090000-33e7fdc56627a1486ba2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum caprate 20V, Positive-QTOF	splash10-0006-0000090000-33e7fdc56627a1486ba2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum caprate 40V, Positive-QTOF	splash10-0006-0000090000-33e7fdc56627a1486ba2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum caprate 10V, Negative-QTOF	splash10-0006-0000090000-6fe23235cdafd9176a41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum caprate 20V, Negative-QTOF	splash10-0006-0000090000-6fe23235cdafd9176a41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum caprate 40V, Negative-QTOF	splash10-0006-0000090000-6fe23235cdafd9176a41	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008925

KNApSAcK ID

Not Available

Chemspider ID

13998659

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Aluminum caprate (HMDB0303188)

MOL for HMDB0303188 (Aluminum caprate)

3D MOL for HMDB0303188 (Aluminum caprate)

3D SDF for HMDB0303188 (Aluminum caprate)

3D-SDF for HMDB0303188 (Aluminum caprate)

PDB for HMDB0303188 (Aluminum caprate)

3D PDB for HMDB0303188 (Aluminum caprate)

SMILES for HMDB0303188 (Aluminum caprate)

INCHI for HMDB0303188 (Aluminum caprate)

Structure for HMDB0303188 (Aluminum caprate)

3D Structure for HMDB0303188 (Aluminum caprate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra