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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 00:05:40 UTC

Update Date

2021-09-24 00:05:40 UTC

HMDB ID

HMDB0303192

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aluminum palmitate

Description

aluminium(3+) ion tris(1-hydroxyhexadecan-1-olate) belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on aluminium(3+) ion tris(1-hydroxyhexadecan-1-olate).

Structure

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


  Mrv0541 02241221082D          

 55 51  0  0  0  0            999 V2000
    7.9480   -5.4138    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169   -5.3844    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    7.8500   -2.5901    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5645   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5645   -1.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2790   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9934   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7079   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8513   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5658   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2803   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9947   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7092   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4237   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1382   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8526   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5671   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2816   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4061   -8.6274    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1206   -8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206   -7.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8351   -8.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5495   -8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640   -8.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9785   -8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6930   -8.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4074   -8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1219   -8.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8364   -8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5508   -8.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2653   -8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9798   -8.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6943   -8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4087   -8.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1232   -8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8377   -8.6274    0.0000 C   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
  2  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
  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
 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  CHG  4   1  -1  19   3  20  -1  38  -1
M  END

HMDB0303192
     RDKit          3D
Aluminum palmitate
154150  0  0  0  0  0  0  0  0999 V2000
   -7.2957   -0.4115    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0910    0.3527    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974    0.9454   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885   -0.1529   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602   -1.1141   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -0.4231   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -1.3816    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -0.6668    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -0.0363   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    0.7039   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -0.2663    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    0.4077    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    1.0264   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588    1.7094    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    0.7302    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400   -0.3989   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174    0.1082   -1.2160 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.7766   -1.2229    0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4680   -1.8363   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8062   -0.8517    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501   -0.4654   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8279    0.5164    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    0.9129   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649    1.8785    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    2.4162    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    1.5667    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    0.4531   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -0.2250   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.7352   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -0.0054   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -0.5474    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   -1.2596    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.3451   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936   -1.2065    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7678   -1.7345    1.3242 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.4401   -2.2489   -0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -3.0562    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669   -1.5534    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051   -1.1837    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    0.2699    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    0.7457    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.0067   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    0.4054   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274    1.8630   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980    2.2925   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267    2.0670    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    2.5531    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565    1.8467   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    0.3510    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -0.1901   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8388   -1.6625   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -2.1868    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696   -3.5989    0.3426 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.5045   -1.9622    1.5674 O   0  0  0  0  0  0  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
   -6.9426   -1.3757   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8915   -0.6618    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8694    0.1602   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3993    1.1960    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3710   -0.2826    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594    1.5620   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700    1.6775   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -0.6656   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871    0.3374   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081   -1.8864   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5722   -1.6823   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310    0.4172    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -0.0442   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918   -2.1751   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -1.8834    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -1.3634    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    0.1311    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.7098   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -0.7575   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    1.5532    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    1.0208   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -1.0601   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -0.7934    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614   -0.3314    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    1.1611    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    0.2345   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    1.7369   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930    2.2289   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    2.5130    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4683    1.2364    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    0.3461    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517   -0.9958   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875   -2.1730    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2137   -1.5480   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5734   -1.7741   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0934   -2.8483   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3929    0.0908    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6619   -1.2601    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6758   -0.0058   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -1.3347   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638    1.3979    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    0.0040    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    1.4405   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   -0.0115   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283    2.7863    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    1.4041    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    3.2415    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    3.0703   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241    2.2583    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    1.1472    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813    0.6918   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -0.4209   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232   -0.5546    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -1.1476   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    1.5745   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    1.2125   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    0.6786   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -0.8562   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -1.3480    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.2099    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844   -1.6244    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513   -2.0745   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778    0.4567    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2459    0.0541   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4302   -0.5290   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0336   -2.1345   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212   -3.1588    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547   -3.5204   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2550   -3.4566    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -0.9675    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241   -1.3660   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -1.3851    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275   -1.8606   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884    0.7958    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    0.5453   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    1.8595    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    0.5490    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    0.2014   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -1.0814   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -0.1611   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    0.1594    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    2.1019   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    2.4484    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    3.3804   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    1.7846   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    1.0185    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    2.6663    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806    2.5441    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    3.6208    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085    2.1008   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    2.2253    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779    0.2558    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932   -0.1742    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597    0.0202   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6552    0.3417   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -2.1158   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616   -1.9834   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921   -1.8254    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7386   -2.5704    2.3319 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
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 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  0
  6 68  1  0
  7 69  1  0
  7 70  1  0
  8 71  1  0
  8 72  1  0
  9 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
 11 77  1  0
 11 78  1  0
 12 79  1  0
 12 80  1  0
 13 81  1  0
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 14 84  1  0
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 15 86  1  0
 16 87  1  0
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 24100  1  0
 24101  1  0
 25102  1  0
 25103  1  0
 26104  1  0
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 27106  1  0
 27107  1  0
 28108  1  0
 28109  1  0
 29110  1  0
 29111  1  0
 30112  1  0
 30113  1  0
 31114  1  0
 31115  1  0
 32116  1  0
 32117  1  0
 33118  1  0
 33119  1  0
 34120  1  0
 36121  1  0
 37122  1  0
 37123  1  0
 37124  1  0
 38125  1  0
 38126  1  0
 39127  1  0
 39128  1  0
 40129  1  0
 40130  1  0
 41131  1  0
 41132  1  0
 42133  1  0
 42134  1  0
 43135  1  0
 43136  1  0
 44137  1  0
 44138  1  0
 45139  1  0
 45140  1  0
 46141  1  0
 46142  1  0
 47143  1  0
 47144  1  0
 48145  1  0
 48146  1  0
 49147  1  0
 49148  1  0
 50149  1  0
 50150  1  0
 51151  1  0
 51152  1  0
 52153  1  0
 54154  1  0
M  CHG  4  17  -1  35  -1  53  -1  55   3
M  END


  Mrv0541 02241221082D          

 55 51  0  0  0  0            999 V2000
    7.9480   -5.4138    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169   -5.3844    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    7.8500   -2.5901    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5645   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5645   -1.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2790   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9934   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7079   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8513   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5658   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2803   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9947   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7092   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4237   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1382   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8526   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5671   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2816   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4061   -8.6274    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1206   -8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206   -7.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8351   -8.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5495   -8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640   -8.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9785   -8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6930   -8.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4074   -8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1219   -8.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8364   -8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5508   -8.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2653   -8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9798   -8.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6943   -8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4087   -8.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1232   -8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8377   -8.6274    0.0000 C   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
  2  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
  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
 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  CHG  4   1  -1  19   3  20  -1  38  -1
M  END
> <DATABASE_ID>
HMDB0303192

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/3C16H33O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h3*16-17H,2-15H2,1H3;/q3*-1;+3

> <INCHI_KEY>
FCYMQJQTZVZQPA-UHFFFAOYSA-N

> <FORMULA>
C48H99AlO6

> <MOLECULAR_WEIGHT>
799.2776

> <EXACT_MASS>
798.725704341

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.71318858211109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion tris(1-hydroxyhexadecan-1-olate)

> <ALOGPS_LOGP>
10.45

> <JCHEM_LOGP>
5.547220518333333

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.554868124065035

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.56295722434285

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7330919899690125

> <JCHEM_POLAR_SURFACE_AREA>
43.29

> <JCHEM_REFRACTIVITY>
89.0375

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion tris(1-hydroxyhexadecan-1-olate)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303192
     RDKit          3D
Aluminum palmitate
154150  0  0  0  0  0  0  0  0999 V2000
   -7.2957   -0.4115    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0910    0.3527    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974    0.9454   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885   -0.1529   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602   -1.1141   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -0.4231   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -1.3816    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -0.6668    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -0.0363   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    0.7039   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -0.2663    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    0.4077    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    1.0264   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588    1.7094    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    0.7302    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400   -0.3989   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174    0.1082   -1.2160 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.7766   -1.2229    0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4680   -1.8363   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8062   -0.8517    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501   -0.4654   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
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 54154  1  0
M  CHG  4  17  -1  35  -1  53  -1  55   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  O   UNK     0      14.836 -10.106   0.000  0.00  0.00           O-1
HETATM    2  C   UNK     0      16.170  -9.336   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.170  -7.796   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      17.504 -10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.837  -9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.171 -10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.505  -9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.838 -10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.172  -9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.506 -10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.839  -9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.173 -10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.507  -9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.841 -10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.174  -9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.508 -10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.842  -9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.175 -10.106   0.000  0.00  0.00           C+0
HETATM   19 Al   UNK     0      12.538 -10.051   0.000  0.00  0.00          Al+3
HETATM   20  O   UNK     0      14.653  -4.835   0.000  0.00  0.00           O-1
HETATM   21  C   UNK     0      15.987  -4.065   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.987  -2.525   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.321  -4.835   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.654  -4.065   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.988  -4.835   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.322  -4.065   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.656  -4.835   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.989  -4.065   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.323  -4.835   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.657  -4.065   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.990  -4.835   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.324  -4.065   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.658  -4.835   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.991  -4.065   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.325  -4.835   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.659  -4.065   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.992  -4.835   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.825 -16.104   0.000  0.00  0.00           O-1
HETATM   39  C   UNK     0      15.158 -15.334   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.158 -13.794   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.492 -16.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.826 -15.334   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.159 -16.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.493 -15.334   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.827 -16.104   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.160 -15.334   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      24.494 -16.104   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.828 -15.334   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.161 -16.104   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      28.495 -15.334   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.829 -16.104   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.163 -15.334   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.496 -16.104   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      33.830 -15.334   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.164 -16.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    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   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   20   21                                                            
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   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                                                            
CONECT   38   39                                                            
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  102    0
END

COMPND    HMDB0303192
HETATM    1  C1  UNL     1      -7.296  -0.411   0.103  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.091   0.353   0.564  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.397   0.945  -0.644  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.989  -0.153  -1.563  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.060  -1.114  -0.893  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.793  -0.423  -0.427  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.848  -1.382   0.235  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.615  -0.667   0.707  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.099  -0.036  -0.428  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.380   0.704  -0.018  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.310  -0.266   0.606  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.580   0.408   1.047  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.286   1.026  -0.109  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.559   1.709   0.275  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.517   0.730   0.893  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.840  -0.399  -0.060  1.00  0.00           C  
HETATM   17  O1  UNL     1       7.417   0.108  -1.216  1.00  0.00           O1-
HETATM   18  O2  UNL     1       7.777  -1.223   0.575  1.00  0.00           O  
HETATM   19  C17 UNL     1      -7.468  -1.836  -0.802  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.806  -0.852   0.132  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.450  -0.465  -0.463  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.828   0.516   0.501  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.456   0.913  -0.093  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.765   1.878   0.786  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.446   2.416   0.400  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.257   1.567   0.278  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.210   0.453  -0.679  1.00  0.00           C  
HETATM   28  C26 UNL     1       1.178  -0.225  -0.622  1.00  0.00           C  
HETATM   29  C27 UNL     1       2.250   0.735  -0.988  1.00  0.00           C  
HETATM   30  C28 UNL     1       3.591  -0.005  -0.977  1.00  0.00           C  
HETATM   31  C29 UNL     1       3.848  -0.547   0.381  1.00  0.00           C  
HETATM   32  C30 UNL     1       5.190  -1.260   0.367  1.00  0.00           C  
HETATM   33  C31 UNL     1       6.323  -0.345  -0.001  1.00  0.00           C  
HETATM   34  C32 UNL     1       7.594  -1.206   0.034  1.00  0.00           C  
HETATM   35  O3  UNL     1       7.768  -1.735   1.324  1.00  0.00           O1-
HETATM   36  O4  UNL     1       7.440  -2.249  -0.860  1.00  0.00           O  
HETATM   37  C33 UNL     1       6.259  -3.056   0.518  1.00  0.00           C  
HETATM   38  C34 UNL     1       6.167  -1.553   0.234  1.00  0.00           C  
HETATM   39  C35 UNL     1       4.705  -1.184   0.489  1.00  0.00           C  
HETATM   40  C36 UNL     1       4.562   0.270   0.226  1.00  0.00           C  
HETATM   41  C37 UNL     1       3.150   0.746   0.470  1.00  0.00           C  
HETATM   42  C38 UNL     1       2.227   0.007  -0.455  1.00  0.00           C  
HETATM   43  C39 UNL     1       0.767   0.405  -0.296  1.00  0.00           C  
HETATM   44  C40 UNL     1       0.627   1.863  -0.600  1.00  0.00           C  
HETATM   45  C41 UNL     1      -0.798   2.293  -0.505  1.00  0.00           C  
HETATM   46  C42 UNL     1      -1.327   2.067   0.875  1.00  0.00           C  
HETATM   47  C43 UNL     1      -2.768   2.553   0.889  1.00  0.00           C  
HETATM   48  C44 UNL     1      -3.656   1.847  -0.073  1.00  0.00           C  
HETATM   49  C45 UNL     1      -3.741   0.351   0.172  1.00  0.00           C  
HETATM   50  C46 UNL     1      -4.674  -0.190  -0.884  1.00  0.00           C  
HETATM   51  C47 UNL     1      -4.839  -1.662  -0.782  1.00  0.00           C  
HETATM   52  C48 UNL     1      -5.397  -2.187   0.498  1.00  0.00           C  
HETATM   53  O5  UNL     1      -5.470  -3.599   0.343  1.00  0.00           O1-
HETATM   54  O6  UNL     1      -4.504  -1.962   1.567  1.00  0.00           O  
HETATM   55 AL1  UNL     1       0.000   0.000   0.000  1.00  0.00          AL3+
HETATM   56  H1  UNL     1      -6.943  -1.376  -0.338  1.00  0.00           H  
HETATM   57  H2  UNL     1      -7.892  -0.662   1.014  1.00  0.00           H  
HETATM   58  H3  UNL     1      -7.869   0.160  -0.643  1.00  0.00           H  
HETATM   59  H4  UNL     1      -6.399   1.196   1.237  1.00  0.00           H  
HETATM   60  H5  UNL     1      -5.371  -0.283   1.095  1.00  0.00           H  
HETATM   61  H6  UNL     1      -4.559   1.562  -0.273  1.00  0.00           H  
HETATM   62  H7  UNL     1      -6.070   1.677  -1.169  1.00  0.00           H  
HETATM   63  H8  UNL     1      -5.864  -0.666  -2.036  1.00  0.00           H  
HETATM   64  H9  UNL     1      -4.387   0.337  -2.388  1.00  0.00           H  
HETATM   65  H10 UNL     1      -3.808  -1.886  -1.686  1.00  0.00           H  
HETATM   66  H11 UNL     1      -4.572  -1.682  -0.114  1.00  0.00           H  
HETATM   67  H12 UNL     1      -3.031   0.417   0.248  1.00  0.00           H  
HETATM   68  H13 UNL     1      -2.324  -0.044  -1.369  1.00  0.00           H  
HETATM   69  H14 UNL     1      -1.492  -2.175  -0.480  1.00  0.00           H  
HETATM   70  H15 UNL     1      -2.294  -1.883   1.117  1.00  0.00           H  
HETATM   71  H16 UNL     1       0.010  -1.363   1.304  1.00  0.00           H  
HETATM   72  H17 UNL     1      -0.943   0.131   1.411  1.00  0.00           H  
HETATM   73  H18 UNL     1      -0.560   0.710  -0.945  1.00  0.00           H  
HETATM   74  H19 UNL     1       0.416  -0.758  -1.208  1.00  0.00           H  
HETATM   75  H20 UNL     1       1.101   1.553   0.604  1.00  0.00           H  
HETATM   76  H21 UNL     1       1.806   1.021  -1.013  1.00  0.00           H  
HETATM   77  H22 UNL     1       2.528  -1.060  -0.167  1.00  0.00           H  
HETATM   78  H23 UNL     1       1.910  -0.793   1.499  1.00  0.00           H  
HETATM   79  H24 UNL     1       4.261  -0.331   1.545  1.00  0.00           H  
HETATM   80  H25 UNL     1       3.359   1.161   1.843  1.00  0.00           H  
HETATM   81  H26 UNL     1       4.447   0.234  -0.890  1.00  0.00           H  
HETATM   82  H27 UNL     1       3.574   1.737  -0.597  1.00  0.00           H  
HETATM   83  H28 UNL     1       5.993   2.229  -0.606  1.00  0.00           H  
HETATM   84  H29 UNL     1       5.318   2.513   1.005  1.00  0.00           H  
HETATM   85  H30 UNL     1       7.468   1.236   1.209  1.00  0.00           H  
HETATM   86  H31 UNL     1       6.074   0.346   1.827  1.00  0.00           H  
HETATM   87  H32 UNL     1       5.952  -0.996  -0.316  1.00  0.00           H  
HETATM   88  H33 UNL     1       7.488  -2.173   0.570  1.00  0.00           H  
HETATM   89  H34 UNL     1      -7.214  -1.548  -1.832  1.00  0.00           H  
HETATM   90  H35 UNL     1      -8.573  -1.774  -0.662  1.00  0.00           H  
HETATM   91  H36 UNL     1      -7.093  -2.848  -0.519  1.00  0.00           H  
HETATM   92  H37 UNL     1      -7.393   0.091   0.213  1.00  0.00           H  
HETATM   93  H38 UNL     1      -6.662  -1.260   1.147  1.00  0.00           H  
HETATM   94  H39 UNL     1      -5.676  -0.006  -1.448  1.00  0.00           H  
HETATM   95  H40 UNL     1      -4.808  -1.335  -0.639  1.00  0.00           H  
HETATM   96  H41 UNL     1      -5.464   1.398   0.663  1.00  0.00           H  
HETATM   97  H42 UNL     1      -4.698   0.004   1.465  1.00  0.00           H  
HETATM   98  H43 UNL     1      -3.682   1.441  -1.066  1.00  0.00           H  
HETATM   99  H44 UNL     1      -2.989  -0.011  -0.348  1.00  0.00           H  
HETATM  100  H45 UNL     1      -3.428   2.786   1.001  1.00  0.00           H  
HETATM  101  H46 UNL     1      -2.726   1.404   1.830  1.00  0.00           H  
HETATM  102  H47 UNL     1      -1.227   3.241   1.178  1.00  0.00           H  
HETATM  103  H48 UNL     1      -1.601   3.070  -0.524  1.00  0.00           H  
HETATM  104  H49 UNL     1       0.624   2.258   0.094  1.00  0.00           H  
HETATM  105  H50 UNL     1      -0.015   1.147   1.296  1.00  0.00           H  
HETATM  106  H51 UNL     1      -0.481   0.692  -1.707  1.00  0.00           H  
HETATM  107  H52 UNL     1      -0.876  -0.421  -0.376  1.00  0.00           H  
HETATM  108  H53 UNL     1       1.323  -0.555   0.451  1.00  0.00           H  
HETATM  109  H54 UNL     1       1.185  -1.148  -1.211  1.00  0.00           H  
HETATM  110  H55 UNL     1       2.373   1.574  -0.239  1.00  0.00           H  
HETATM  111  H56 UNL     1       2.080   1.213  -1.956  1.00  0.00           H  
HETATM  112  H57 UNL     1       4.348   0.679  -1.352  1.00  0.00           H  
HETATM  113  H58 UNL     1       3.502  -0.856  -1.684  1.00  0.00           H  
HETATM  114  H59 UNL     1       3.116  -1.348   0.673  1.00  0.00           H  
HETATM  115  H60 UNL     1       3.833   0.210   1.182  1.00  0.00           H  
HETATM  116  H61 UNL     1       5.384  -1.624   1.395  1.00  0.00           H  
HETATM  117  H62 UNL     1       5.151  -2.075  -0.378  1.00  0.00           H  
HETATM  118  H63 UNL     1       6.478   0.457   0.727  1.00  0.00           H  
HETATM  119  H64 UNL     1       6.246   0.054  -1.037  1.00  0.00           H  
HETATM  120  H65 UNL     1       8.430  -0.529  -0.236  1.00  0.00           H  
HETATM  121  H66 UNL     1       8.034  -2.134  -1.654  1.00  0.00           H  
HETATM  122  H67 UNL     1       5.921  -3.159   1.589  1.00  0.00           H  
HETATM  123  H68 UNL     1       5.455  -3.520  -0.088  1.00  0.00           H  
HETATM  124  H69 UNL     1       7.255  -3.457   0.341  1.00  0.00           H  
HETATM  125  H70 UNL     1       6.842  -0.968   0.859  1.00  0.00           H  
HETATM  126  H71 UNL     1       6.424  -1.366  -0.828  1.00  0.00           H  
HETATM  127  H72 UNL     1       4.420  -1.385   1.534  1.00  0.00           H  
HETATM  128  H73 UNL     1       4.127  -1.861  -0.159  1.00  0.00           H  
HETATM  129  H74 UNL     1       5.288   0.796   0.912  1.00  0.00           H  
HETATM  130  H75 UNL     1       4.796   0.545  -0.837  1.00  0.00           H  
HETATM  131  H76 UNL     1       3.106   1.859   0.335  1.00  0.00           H  
HETATM  132  H77 UNL     1       2.922   0.549   1.539  1.00  0.00           H  
HETATM  133  H78 UNL     1       2.466   0.201  -1.529  1.00  0.00           H  
HETATM  134  H79 UNL     1       2.325  -1.081  -0.234  1.00  0.00           H  
HETATM  135  H80 UNL     1       0.195  -0.161  -1.059  1.00  0.00           H  
HETATM  136  H81 UNL     1       0.445   0.159   0.737  1.00  0.00           H  
HETATM  137  H82 UNL     1       1.067   2.102  -1.592  1.00  0.00           H  
HETATM  138  H83 UNL     1       1.261   2.448   0.134  1.00  0.00           H  
HETATM  139  H84 UNL     1      -0.821   3.380  -0.794  1.00  0.00           H  
HETATM  140  H85 UNL     1      -1.418   1.785  -1.273  1.00  0.00           H  
HETATM  141  H86 UNL     1      -1.251   1.019   1.190  1.00  0.00           H  
HETATM  142  H87 UNL     1      -0.802   2.666   1.646  1.00  0.00           H  
HETATM  143  H88 UNL     1      -3.181   2.544   1.920  1.00  0.00           H  
HETATM  144  H89 UNL     1      -2.729   3.621   0.588  1.00  0.00           H  
HETATM  145  H90 UNL     1      -3.408   2.101  -1.116  1.00  0.00           H  
HETATM  146  H91 UNL     1      -4.701   2.225   0.135  1.00  0.00           H  
HETATM  147  H92 UNL     1      -4.178   0.256   1.194  1.00  0.00           H  
HETATM  148  H93 UNL     1      -2.793  -0.174   0.102  1.00  0.00           H  
HETATM  149  H94 UNL     1      -4.260   0.020  -1.906  1.00  0.00           H  
HETATM  150  H95 UNL     1      -5.655   0.342  -0.876  1.00  0.00           H  
HETATM  151  H96 UNL     1      -3.818  -2.116  -0.953  1.00  0.00           H  
HETATM  152  H97 UNL     1      -5.462  -1.983  -1.665  1.00  0.00           H  
HETATM  153  H98 UNL     1      -6.392  -1.825   0.747  1.00  0.00           H  
HETATM  154  H99 UNL     1      -4.739  -2.570   2.332  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7   67   68
CONECT    7    8   69   70
CONECT    8    9   71   72
CONECT    9   10   73   74
CONECT   10   11   75   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   83   84
CONECT   15   16   85   86
CONECT   16   17   18   87
CONECT   18   88
CONECT   19   20   89   90   91
CONECT   20   21   92   93
CONECT   21   22   94   95
CONECT   22   23   96   97
CONECT   23   24   98   99
CONECT   24   25  100  101
CONECT   25   26  102  103
CONECT   26   27  104  105
CONECT   27   28  106  107
CONECT   28   29  108  109
CONECT   29   30  110  111
CONECT   30   31  112  113
CONECT   31   32  114  115
CONECT   32   33  116  117
CONECT   33   34  118  119
CONECT   34   35   36  120
CONECT   36  121
CONECT   37   38  122  123  124
CONECT   38   39  125  126
CONECT   39   40  127  128
CONECT   40   41  129  130
CONECT   41   42  131  132
CONECT   42   43  133  134
CONECT   43   44  135  136
CONECT   44   45  137  138
CONECT   45   46  139  140
CONECT   46   47  141  142
CONECT   47   48  143  144
CONECT   48   49  145  146
CONECT   49   50  147  148
CONECT   50   51  149  150
CONECT   51   52  151  152
CONECT   52   53   54  153
CONECT   54  154
END

HMDB0303192
     RDKit          3D
Aluminum palmitate
154150  0  0  0  0  0  0  0  0999 V2000
   -7.2957   -0.4115    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0910    0.3527    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974    0.9454   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885   -0.1529   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602   -1.1141   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -0.4231   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -1.3816    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -0.6668    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -0.0363   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    0.7039   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -0.2663    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    0.4077    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    1.0264   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588    1.7094    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    0.7302    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400   -0.3989   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7766   -1.2229    0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1900   -1.2596    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.3451   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4401   -2.2489   -0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5623    0.2699    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    0.7457    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.0067   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6274    1.8630   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980    2.2925   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267    2.0670    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    2.5531    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565    1.8467   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    0.3510    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -0.1901   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8388   -1.6625   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4696   -3.5989    0.3426 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.5045   -1.9622    1.5674 O   0  0  0  0  0  0  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
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   -7.8915   -0.6618    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30112  1  0
 30113  1  0
 31114  1  0
 31115  1  0
 32116  1  0
 32117  1  0
 33118  1  0
 33119  1  0
 34120  1  0
 36121  1  0
 37122  1  0
 37123  1  0
 37124  1  0
 38125  1  0
 38126  1  0
 39127  1  0
 39128  1  0
 40129  1  0
 40130  1  0
 41131  1  0
 41132  1  0
 42133  1  0
 42134  1  0
 43135  1  0
 43136  1  0
 44137  1  0
 44138  1  0
 45139  1  0
 45140  1  0
 46141  1  0
 46142  1  0
 47143  1  0
 47144  1  0
 48145  1  0
 48146  1  0
 49147  1  0
 49148  1  0
 50149  1  0
 50150  1  0
 51151  1  0
 51152  1  0
 52153  1  0
 54154  1  0
M  CHG  4  17  -1  35  -1  53  -1  55   3
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Aluminium(3+) ion tris(1-hydroxyhexadecan-1-olic acid)	Generator
Aluminum palmitic acid	Generator

Chemical Formula

C₄₈H₉₉AlO₆

Average Molecular Weight

799.2776

Monoisotopic Molecular Weight

798.725704341

IUPAC Name

aluminium(3+) ion tris(1-hydroxyhexadecan-1-olate)

Traditional Name

aluminium(3+) ion tris(1-hydroxyhexadecan-1-olate)

CAS Registry Number

Not Available

SMILES

[Al+3].CCCCCCCCCCCCCCCC(O)[O-].CCCCCCCCCCCCCCCC(O)[O-].CCCCCCCCCCCCCCCC(O)[O-]

InChI Identifier

InChI=1S/3C16H33O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h3*16-17H,2-15H2,1H3;/q3*-1;+3

InChI Key

FCYMQJQTZVZQPA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic aluminium salt
Organic salt
Organic zwitterion
Alkoxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0303192)

Process

Not Available

Role

Not Available

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	10.45	ALOGPS
logP	5.55	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	12.56	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.29 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	89.04 m³·mol⁻¹	ChemAxon
Polarizability	34.71 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]+	325.898	32859911
AllCCS	[M+H-H2O]+	325.808	32859911
AllCCS	[M+Na]+	325.961	32859911
AllCCS	[M+NH4]+	325.951	32859911
AllCCS	[M-H]-	218.531	32859911
AllCCS	[M+Na-2H]-	225.897	32859911
AllCCS	[M+HCOO]-	234.02	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

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

FDB008929

KNApSAcK ID

Not Available

Chemspider ID

59696774

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 palmitate (HMDB0303192)

MOL for HMDB0303192 (Aluminum palmitate)

3D MOL for HMDB0303192 (Aluminum palmitate)

3D SDF for HMDB0303192 (Aluminum palmitate)

3D-SDF for HMDB0303192 (Aluminum palmitate)

PDB for HMDB0303192 (Aluminum palmitate)

3D PDB for HMDB0303192 (Aluminum palmitate)

SMILES for HMDB0303192 (Aluminum palmitate)

INCHI for HMDB0303192 (Aluminum palmitate)

Structure for HMDB0303192 (Aluminum palmitate)

3D Structure for HMDB0303192 (Aluminum palmitate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices