Hmdb loader

Showing metabocard for Aluminum oleate (HMDB0303191)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:05:16 UTC
Update Date2021-09-24 00:05:16 UTC
HMDB IDHMDB0303191
Secondary Accession NumbersNone
Metabolite Identification
Common NameAluminum oleate
Descriptionaluminium(3+) ion tris((9Z)-octadec-9-enoate) belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on aluminium(3+) ion tris((9Z)-octadec-9-enoate).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303191 (Aluminum oleate)


  Mrv0541 02241221502D          

 61 57  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    0.8662    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -3.2587    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5721   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -4.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -5.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651   -3.2587    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9796   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796   -4.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1230   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8375   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5519   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9809   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6953   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6953   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9809   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5519   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8375   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1230   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940   -5.7337    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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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  2  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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 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  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  CHG  4   1   3   2  -1  22  -1  42  -1
M  END
Download

3D MOL for HMDB0303191 (Aluminum oleate)

HMDB0303191
     RDKit          3D
Aluminum oleate
160156  0  0  0  0  0  0  0  0999 V2000
   -7.4988    0.7527    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8778   -0.3053    1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568   -1.2897    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919   -0.5623   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662    0.1123    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611    0.8125   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -0.1498   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    0.5668   -1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    1.2250   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9582    0.9311   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -0.0670   -1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -1.1066   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -0.5390   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262    0.1259   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970    0.6929   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702   -0.3504    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310    0.3353    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9277   -0.6599    2.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5850   -1.8509    2.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9293   -0.2563    3.2834 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.7907   -0.0357   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689   -0.5166   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    0.6434   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118    0.0841   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.2036   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    0.6635    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804   -0.0281    1.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -0.5192    2.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    0.6850    2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    0.9309    1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.1947    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -1.1062    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -1.6606   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -2.0231   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165   -1.0851   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2604    0.0706   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094    0.9427   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6715    2.0854   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4460    1.8615   -2.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2000    3.3714   -0.8908 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.0635   -1.6591   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045   -0.3773   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796    0.7305   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    0.8455   -1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    1.9285   -1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    1.6889   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614    0.4132   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    0.1730    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    1.2560    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    1.0699    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -0.2237    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -0.4850    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -1.7970    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388   -1.9705    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0918   -0.8856   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394   -1.0190   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9842    0.0731   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3669    1.4079   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9206    1.9775   -0.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836    2.0611   -2.5761 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
   -7.7128    0.3246   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8286    1.6100    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4689    1.1167    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711   -0.8610    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    0.1646    2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300   -2.0715    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8623   -1.7548   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214   -1.3210   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6046    0.1683   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -0.7008    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175    0.8419    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    1.6016   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606    1.3610    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -0.6690   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -0.9345   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    1.3695   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -0.0992   -2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768    2.0057   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    1.4971   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -0.6213   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    0.4439   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873   -1.9047   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -1.5530   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974   -1.4236    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    0.1005    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    0.9331   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -0.5989   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    1.5326    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    1.0957   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127   -1.0325    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726   -0.9356    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    0.7750    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    1.1222    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881    0.5372   -2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477    0.5967   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4366   -0.9433   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740   -1.2341   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341   -0.9547   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    1.3603   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777    1.1693   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311   -0.4696    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.6074   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    1.6251   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.9765    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.5379    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -0.0032   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    0.6128    2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -0.9598    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -1.2658    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -0.9708    3.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    1.4776    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    1.9671    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    0.2158    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.9015   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -1.1168   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172   -1.9345    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.8410   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -2.5411   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926   -2.8843    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567   -2.6084   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098   -0.8124    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265   -1.7037   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641    0.6855   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092   -0.2702   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1888    0.3416    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910    1.3539    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713   -1.6328   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -1.6324   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982   -2.5455   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4311   -0.4869    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4610   -0.1276   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993    1.6764    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428    0.3946    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -0.1104   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326    1.0982   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    2.8802   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    2.1014   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    1.6649    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    2.5791   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    0.3707   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -0.4236   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -0.8449    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    0.2475    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    2.2712    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    1.9369    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -0.1517   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -1.1019    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422    0.3550    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -0.4949    2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -2.6238    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   -1.8477    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -1.8065   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   -2.9786   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673    0.0940   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437   -0.9407    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4282   -2.0250   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -0.9894   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6776   -0.0864   -2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5676   -0.0270   -0.3796 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  5 71  1  0
  5 72  1  0
  6 73  1  0
  6 74  1  0
  7 75  1  0
  7 76  1  0
  8 77  1  0
  8 78  1  0
  9 79  1  0
 10 80  1  0
 11 81  1  0
 11 82  1  0
 12 83  1  0
 12 84  1  0
 13 85  1  0
 13 86  1  0
 14 87  1  0
 14 88  1  0
 15 89  1  0
 15 90  1  0
 16 91  1  0
 16 92  1  0
 17 93  1  0
 17 94  1  0
 21 95  1  0
 21 96  1  0
 21 97  1  0
 22 98  1  0
 22 99  1  0
 23100  1  0
 23101  1  0
 24102  1  0
 24103  1  0
 25104  1  0
 25105  1  0
 26106  1  0
 26107  1  0
 27108  1  0
 27109  1  0
 28110  1  0
 28111  1  0
 29112  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
 34121  1  0
 35122  1  0
 35123  1  0
 36124  1  0
 36125  1  0
 37126  1  0
 37127  1  0
 41128  1  0
 41129  1  0
 41130  1  0
 42131  1  0
 42132  1  0
 43133  1  0
 43134  1  0
 44135  1  0
 44136  1  0
 45137  1  0
 45138  1  0
 46139  1  0
 46140  1  0
 47141  1  0
 47142  1  0
 48143  1  0
 48144  1  0
 49145  1  0
 50146  1  0
 51147  1  0
 51148  1  0
 52149  1  0
 52150  1  0
 53151  1  0
 53152  1  0
 54153  1  0
 54154  1  0
 55155  1  0
 55156  1  0
 56157  1  0
 56158  1  0
 57159  1  0
 57160  1  0
M  CHG  4  20  -1  40  -1  60  -1  61   3
M  END
Download

3D SDF for HMDB0303191 (Aluminum oleate)


  Mrv0541 02241221502D          

 61 57  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    0.8662    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -3.2587    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5721   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -4.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -5.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651   -3.2587    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9796   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796   -4.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1230   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8375   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5519   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9809   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6953   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6953   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9809   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5519   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8375   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1230   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940   -5.7337    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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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  2  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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 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  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  CHG  4   1   3   2  -1  22  -1  42  -1
M  END
> <DATABASE_ID>
HMDB0303191

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/3C18H34O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3/b3*10-9-;

> <INCHI_KEY>
IKCOOALACZVGLI-GNOQXXQHSA-K

> <FORMULA>
C54H99AlO6

> <MOLECULAR_WEIGHT>
871.3418

> <EXACT_MASS>
870.725704341

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.602109449721

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion tris((9Z)-octadec-9-enoate)

> <ALOGPS_LOGP>
10.92

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-8.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
98.2393

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.54e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion trioleate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0303191 (Aluminum oleate)

HMDB0303191
     RDKit          3D
Aluminum oleate
160156  0  0  0  0  0  0  0  0999 V2000
   -7.4988    0.7527    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0611    0.8125   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -0.1498   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49145  1  0
 50146  1  0
 51147  1  0
 51148  1  0
 52149  1  0
 52150  1  0
 53151  1  0
 53152  1  0
 54153  1  0
 54154  1  0
 55155  1  0
 55156  1  0
 56157  1  0
 56158  1  0
 57159  1  0
 57160  1  0
M  CHG  4  20  -1  40  -1  60  -1  61   3
M  END
Download

PDB for HMDB0303191 (Aluminum oleate)

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   1.617   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       5.294   0.847   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.294  -0.693   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.627   1.617   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.961   0.847   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.295   1.617   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.628   0.847   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.962   1.617   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.296   0.847   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.629   1.617   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.963   0.847   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.963  -0.693   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.629  -1.463   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.296  -0.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.962  -1.463   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.628  -0.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.295  -1.463   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.961  -0.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.627  -1.463   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.627  -3.003   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.135  -6.083   0.000  0.00  0.00           O-1
HETATM   23  C   UNK     0      -4.801  -6.853   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.801  -8.393   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.468  -6.083   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.134  -6.853   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.800  -6.083   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.533  -6.853   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.867  -6.083   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.201  -6.853   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.535  -6.083   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.868  -6.853   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.868  -8.393   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.535  -9.163   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.201  -8.393   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.867  -9.163   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.533  -8.393   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.800  -9.163   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.134  -8.393   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.468  -9.163   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.468 -10.703   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.828  -6.083   0.000  0.00  0.00           O-1
HETATM   43  C   UNK     0      11.162  -6.853   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.162  -8.393   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.495  -6.083   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.829  -6.853   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.163  -6.083   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.497  -6.853   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.830  -6.083   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.164  -6.853   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.498  -6.083   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.831  -6.853   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.831  -8.393   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.498  -9.163   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.164  -8.393   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.830  -9.163   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.497  -8.393   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.163  -9.163   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.829  -8.393   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.495  -9.163   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.495 -10.703   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   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   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   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   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   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  114    0
END
Download

3D PDB for HMDB0303191 (Aluminum oleate)

COMPND    HMDB0303191
HETATM    1  C1  UNL     1      -7.499   0.753   0.644  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.878  -0.305   1.536  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.157  -1.290   0.668  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.092  -0.562  -0.117  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.066   0.112   0.742  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.061   0.813  -0.119  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.350  -0.150  -1.015  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.316   0.567  -1.881  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.320   1.225  -1.047  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.958   0.931  -1.102  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.565  -0.067  -1.975  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.254  -1.107  -1.113  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.328  -0.539  -0.244  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.426   0.126  -1.029  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.497   0.693  -0.143  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.170  -0.350   0.713  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.231   0.335   1.562  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.928  -0.660   2.430  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.585  -1.851   2.365  1.00  0.00           O  
HETATM   20  O2  UNL     1       8.929  -0.256   3.283  1.00  0.00           O1-
HETATM   21  C19 UNL     1       7.791  -0.036  -1.594  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.469  -0.517  -1.064  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.506   0.643  -0.881  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.212   0.084  -0.350  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.213   1.204  -0.148  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.892   0.663   0.389  1.00  0.00           C  
HETATM   27  C25 UNL     1       2.080  -0.028   1.712  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.667  -0.519   2.144  1.00  0.00           C  
HETATM   29  C27 UNL     1      -0.159   0.685   2.243  1.00  0.00           C  
HETATM   30  C28 UNL     1      -1.232   0.931   1.595  1.00  0.00           C  
HETATM   31  C29 UNL     1      -1.978   0.195   0.611  1.00  0.00           C  
HETATM   32  C30 UNL     1      -1.628  -1.106   0.087  1.00  0.00           C  
HETATM   33  C31 UNL     1      -2.572  -1.661  -0.929  1.00  0.00           C  
HETATM   34  C32 UNL     1      -3.920  -2.023  -0.520  1.00  0.00           C  
HETATM   35  C33 UNL     1      -4.916  -1.085  -0.000  1.00  0.00           C  
HETATM   36  C34 UNL     1      -5.260   0.071  -0.922  1.00  0.00           C  
HETATM   37  C35 UNL     1      -6.309   0.943  -0.223  1.00  0.00           C  
HETATM   38  C36 UNL     1      -6.672   2.085  -1.094  1.00  0.00           C  
HETATM   39  O3  UNL     1      -7.446   1.861  -2.063  1.00  0.00           O  
HETATM   40  O4  UNL     1      -6.200   3.371  -0.891  1.00  0.00           O1-
HETATM   41  C37 UNL     1       6.064  -1.659  -0.655  1.00  0.00           C  
HETATM   42  C38 UNL     1       6.804  -0.377  -0.343  1.00  0.00           C  
HETATM   43  C39 UNL     1       5.780   0.730  -0.167  1.00  0.00           C  
HETATM   44  C40 UNL     1       5.016   0.846  -1.461  1.00  0.00           C  
HETATM   45  C41 UNL     1       3.998   1.928  -1.364  1.00  0.00           C  
HETATM   46  C42 UNL     1       3.004   1.689  -0.270  1.00  0.00           C  
HETATM   47  C43 UNL     1       2.261   0.413  -0.474  1.00  0.00           C  
HETATM   48  C44 UNL     1       1.245   0.173   0.653  1.00  0.00           C  
HETATM   49  C45 UNL     1       0.298   1.256   0.673  1.00  0.00           C  
HETATM   50  C46 UNL     1      -0.974   1.070   0.494  1.00  0.00           C  
HETATM   51  C47 UNL     1      -1.559  -0.224   0.260  1.00  0.00           C  
HETATM   52  C48 UNL     1      -2.552  -0.485   1.386  1.00  0.00           C  
HETATM   53  C49 UNL     1      -3.245  -1.797   1.283  1.00  0.00           C  
HETATM   54  C50 UNL     1      -4.039  -1.970   0.030  1.00  0.00           C  
HETATM   55  C51 UNL     1      -5.092  -0.886  -0.028  1.00  0.00           C  
HETATM   56  C52 UNL     1      -5.939  -1.019  -1.288  1.00  0.00           C  
HETATM   57  C53 UNL     1      -6.984   0.073  -1.335  1.00  0.00           C  
HETATM   58  C54 UNL     1      -6.367   1.408  -1.346  1.00  0.00           C  
HETATM   59  O5  UNL     1      -5.921   1.978  -0.327  1.00  0.00           O  
HETATM   60  O6  UNL     1      -6.284   2.061  -2.576  1.00  0.00           O1-
HETATM   61 AL1  UNL     1       0.000   0.000   0.000  1.00  0.00          AL3+
HETATM   62  H1  UNL     1      -7.713   0.325  -0.364  1.00  0.00           H  
HETATM   63  H2  UNL     1      -6.829   1.610   0.513  1.00  0.00           H  
HETATM   64  H3  UNL     1      -8.469   1.117   1.070  1.00  0.00           H  
HETATM   65  H4  UNL     1      -7.671  -0.861   2.091  1.00  0.00           H  
HETATM   66  H5  UNL     1      -6.210   0.165   2.272  1.00  0.00           H  
HETATM   67  H6  UNL     1      -5.630  -2.072   1.285  1.00  0.00           H  
HETATM   68  H7  UNL     1      -6.862  -1.755  -0.044  1.00  0.00           H  
HETATM   69  H8  UNL     1      -4.621  -1.321  -0.774  1.00  0.00           H  
HETATM   70  H9  UNL     1      -5.605   0.168  -0.781  1.00  0.00           H  
HETATM   71  H10 UNL     1      -3.522  -0.701   1.306  1.00  0.00           H  
HETATM   72  H11 UNL     1      -4.518   0.842   1.453  1.00  0.00           H  
HETATM   73  H12 UNL     1      -3.573   1.602  -0.729  1.00  0.00           H  
HETATM   74  H13 UNL     1      -2.361   1.361   0.558  1.00  0.00           H  
HETATM   75  H14 UNL     1      -3.025  -0.669  -1.725  1.00  0.00           H  
HETATM   76  H15 UNL     1      -1.885  -0.934  -0.391  1.00  0.00           H  
HETATM   77  H16 UNL     1      -1.909   1.369  -2.427  1.00  0.00           H  
HETATM   78  H17 UNL     1      -0.981  -0.099  -2.664  1.00  0.00           H  
HETATM   79  H18 UNL     1      -0.677   2.006  -0.347  1.00  0.00           H  
HETATM   80  H19 UNL     1       1.630   1.497  -0.420  1.00  0.00           H  
HETATM   81  H20 UNL     1       0.862  -0.621  -2.609  1.00  0.00           H  
HETATM   82  H21 UNL     1       2.283   0.444  -2.654  1.00  0.00           H  
HETATM   83  H22 UNL     1       2.687  -1.905  -1.732  1.00  0.00           H  
HETATM   84  H23 UNL     1       1.484  -1.553  -0.457  1.00  0.00           H  
HETATM   85  H24 UNL     1       3.797  -1.424   0.279  1.00  0.00           H  
HETATM   86  H25 UNL     1       2.944   0.101   0.573  1.00  0.00           H  
HETATM   87  H26 UNL     1       3.968   0.933  -1.622  1.00  0.00           H  
HETATM   88  H27 UNL     1       4.843  -0.599  -1.756  1.00  0.00           H  
HETATM   89  H28 UNL     1       5.147   1.533   0.475  1.00  0.00           H  
HETATM   90  H29 UNL     1       6.307   1.096  -0.820  1.00  0.00           H  
HETATM   91  H30 UNL     1       6.713  -1.033   0.012  1.00  0.00           H  
HETATM   92  H31 UNL     1       5.473  -0.936   1.318  1.00  0.00           H  
HETATM   93  H32 UNL     1       8.002   0.775   0.912  1.00  0.00           H  
HETATM   94  H33 UNL     1       6.787   1.122   2.205  1.00  0.00           H  
HETATM   95  H34 UNL     1       7.688   0.537  -2.536  1.00  0.00           H  
HETATM   96  H35 UNL     1       8.248   0.597  -0.785  1.00  0.00           H  
HETATM   97  H36 UNL     1       8.437  -0.943  -1.735  1.00  0.00           H  
HETATM   98  H37 UNL     1       5.974  -1.234  -1.749  1.00  0.00           H  
HETATM   99  H38 UNL     1       6.634  -0.955  -0.062  1.00  0.00           H  
HETATM  100  H39 UNL     1       5.939   1.360  -0.141  1.00  0.00           H  
HETATM  101  H40 UNL     1       5.378   1.169  -1.850  1.00  0.00           H  
HETATM  102  H41 UNL     1       4.431  -0.470   0.574  1.00  0.00           H  
HETATM  103  H42 UNL     1       3.787  -0.607  -1.103  1.00  0.00           H  
HETATM  104  H43 UNL     1       2.986   1.625  -1.149  1.00  0.00           H  
HETATM  105  H44 UNL     1       3.638   1.976   0.497  1.00  0.00           H  
HETATM  106  H45 UNL     1       1.214   1.538   0.455  1.00  0.00           H  
HETATM  107  H46 UNL     1       1.469  -0.003  -0.380  1.00  0.00           H  
HETATM  108  H47 UNL     1       2.518   0.613   2.477  1.00  0.00           H  
HETATM  109  H48 UNL     1       2.656  -0.960   1.542  1.00  0.00           H  
HETATM  110  H49 UNL     1       0.435  -1.266   1.409  1.00  0.00           H  
HETATM  111  H50 UNL     1       0.865  -0.971   3.163  1.00  0.00           H  
HETATM  112  H51 UNL     1       0.229   1.478   2.996  1.00  0.00           H  
HETATM  113  H52 UNL     1      -1.673   1.967   1.878  1.00  0.00           H  
HETATM  114  H53 UNL     1      -3.082   0.216   0.857  1.00  0.00           H  
HETATM  115  H54 UNL     1      -1.997   0.901  -0.325  1.00  0.00           H  
HETATM  116  H55 UNL     1      -0.627  -1.117  -0.469  1.00  0.00           H  
HETATM  117  H56 UNL     1      -1.617  -1.934   0.883  1.00  0.00           H  
HETATM  118  H57 UNL     1      -2.675  -0.841  -1.713  1.00  0.00           H  
HETATM  119  H58 UNL     1      -2.052  -2.541  -1.463  1.00  0.00           H  
HETATM  120  H59 UNL     1      -3.893  -2.884   0.267  1.00  0.00           H  
HETATM  121  H60 UNL     1      -4.457  -2.608  -1.364  1.00  0.00           H  
HETATM  122  H61 UNL     1      -4.910  -0.812   1.052  1.00  0.00           H  
HETATM  123  H62 UNL     1      -5.927  -1.704  -0.034  1.00  0.00           H  
HETATM  124  H63 UNL     1      -4.364   0.685  -1.131  1.00  0.00           H  
HETATM  125  H64 UNL     1      -5.709  -0.270  -1.864  1.00  0.00           H  
HETATM  126  H65 UNL     1      -7.189   0.342   0.062  1.00  0.00           H  
HETATM  127  H66 UNL     1      -5.891   1.354   0.733  1.00  0.00           H  
HETATM  128  H67 UNL     1       5.871  -1.633  -1.760  1.00  0.00           H  
HETATM  129  H68 UNL     1       5.117  -1.632  -0.082  1.00  0.00           H  
HETATM  130  H69 UNL     1       6.698  -2.545  -0.398  1.00  0.00           H  
HETATM  131  H70 UNL     1       7.431  -0.487   0.578  1.00  0.00           H  
HETATM  132  H71 UNL     1       7.461  -0.128  -1.185  1.00  0.00           H  
HETATM  133  H72 UNL     1       6.199   1.676   0.167  1.00  0.00           H  
HETATM  134  H73 UNL     1       5.043   0.395   0.620  1.00  0.00           H  
HETATM  135  H74 UNL     1       4.493  -0.110  -1.708  1.00  0.00           H  
HETATM  136  H75 UNL     1       5.733   1.098  -2.306  1.00  0.00           H  
HETATM  137  H76 UNL     1       4.563   2.880  -1.135  1.00  0.00           H  
HETATM  138  H77 UNL     1       3.447   2.101  -2.314  1.00  0.00           H  
HETATM  139  H78 UNL     1       3.493   1.665   0.724  1.00  0.00           H  
HETATM  140  H79 UNL     1       2.299   2.579  -0.330  1.00  0.00           H  
HETATM  141  H80 UNL     1       1.763   0.371  -1.446  1.00  0.00           H  
HETATM  142  H81 UNL     1       3.013  -0.424  -0.385  1.00  0.00           H  
HETATM  143  H82 UNL     1       0.938  -0.845   0.557  1.00  0.00           H  
HETATM  144  H83 UNL     1       1.851   0.248   1.605  1.00  0.00           H  
HETATM  145  H84 UNL     1       0.725   2.271   0.860  1.00  0.00           H  
HETATM  146  H85 UNL     1      -1.662   1.937   0.519  1.00  0.00           H  
HETATM  147  H86 UNL     1      -2.164  -0.152  -0.702  1.00  0.00           H  
HETATM  148  H87 UNL     1      -0.962  -1.102   0.155  1.00  0.00           H  
HETATM  149  H88 UNL     1      -3.242   0.355   1.444  1.00  0.00           H  
HETATM  150  H89 UNL     1      -1.959  -0.495   2.340  1.00  0.00           H  
HETATM  151  H90 UNL     1      -2.530  -2.624   1.471  1.00  0.00           H  
HETATM  152  H91 UNL     1      -3.972  -1.848   2.135  1.00  0.00           H  
HETATM  153  H92 UNL     1      -3.372  -1.807  -0.851  1.00  0.00           H  
HETATM  154  H93 UNL     1      -4.474  -2.979  -0.006  1.00  0.00           H  
HETATM  155  H94 UNL     1      -4.567   0.094  -0.086  1.00  0.00           H  
HETATM  156  H95 UNL     1      -5.744  -0.941   0.849  1.00  0.00           H  
HETATM  157  H96 UNL     1      -6.428  -2.025  -1.261  1.00  0.00           H  
HETATM  158  H97 UNL     1      -5.332  -0.989  -2.199  1.00  0.00           H  
HETATM  159  H98 UNL     1      -7.678  -0.086  -2.181  1.00  0.00           H  
HETATM  160  H99 UNL     1      -7.568  -0.027  -0.380  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8   75   76
CONECT    8    9   77   78
CONECT    9   10   10   79
CONECT   10   11   80
CONECT   11   12   81   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   87   88
CONECT   15   16   89   90
CONECT   16   17   91   92
CONECT   17   18   93   94
CONECT   18   19   19   20
CONECT   21   22   95   96   97
CONECT   22   23   98   99
CONECT   23   24  100  101
CONECT   24   25  102  103
CONECT   25   26  104  105
CONECT   26   27  106  107
CONECT   27   28  108  109
CONECT   28   29  110  111
CONECT   29   30   30  112
CONECT   30   31  113
CONECT   31   32  114  115
CONECT   32   33  116  117
CONECT   33   34  118  119
CONECT   34   35  120  121
CONECT   35   36  122  123
CONECT   36   37  124  125
CONECT   37   38  126  127
CONECT   38   39   39   40
CONECT   41   42  128  129  130
CONECT   42   43  131  132
CONECT   43   44  133  134
CONECT   44   45  135  136
CONECT   45   46  137  138
CONECT   46   47  139  140
CONECT   47   48  141  142
CONECT   48   49  143  144
CONECT   49   50   50  145
CONECT   50   51  146
CONECT   51   52  147  148
CONECT   52   53  149  150
CONECT   53   54  151  152
CONECT   54   55  153  154
CONECT   55   56  155  156
CONECT   56   57  157  158
CONECT   57   58  159  160
CONECT   58   59   59   60
END
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SMILES for HMDB0303191 (Aluminum oleate)

[Al+3].CCCCCCCC\C=C/CCCCCCCC([O-])=O.CCCCCCCC\C=C/CCCCCCCC([O-])=O.CCCCCCCC\C=C/CCCCCCCC([O-])=O
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INCHI for HMDB0303191 (Aluminum oleate)

InChI=1S/3C18H34O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3/b3*10-9-;
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Aluminium(3+) ion tris((9Z)-octadec-9-enoic acid)Generator
Aluminum oleic acidGenerator
Chemical FormulaC54H99AlO6
Average Molecular Weight871.3418
Monoisotopic Molecular Weight870.725704341
IUPAC Namealuminium(3+) ion tris((9Z)-octadec-9-enoate)
Traditional Namealuminium(3+) ion trioleate
CAS Registry NumberNot Available
SMILES
[Al+3].CCCCCCCC\C=C/CCCCCCCC([O-])=O.CCCCCCCC\C=C/CCCCCCCC([O-])=O.CCCCCCCC\C=C/CCCCCCCC([O-])=O
InChI Identifier
InChI=1S/3C18H34O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3/b3*10-9-;
InChI KeyIKCOOALACZVGLI-GNOQXXQHSA-K
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Unsaturated fatty acid
  • Straight 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 FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10.92ALOGPS
logP6.78ChemAxon
logS-8.1ALOGPS
pKa (Strongest Acidic)4.99ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity98.24 m³·mol⁻¹ChemAxon
Polarizability36.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+338.38732859911
AllCCS[M+H-H2O]+338.33932859911
AllCCS[M+Na]+338.40332859911
AllCCS[M+NH4]+338.40332859911
AllCCS[M-H]-216.34932859911
AllCCS[M+Na-2H]-224.08232859911
AllCCS[M+HCOO]-232.57432859911

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008928
KNApSAcK IDNot Available
Chemspider ID4938393
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available