NP-MRD: Showing NP-Card for (3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14,25-trinonyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione (NP0175112)

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Record Information

Version

2.0

Created at

2022-09-03 12:29:53 UTC

Updated at

2022-09-03 12:29:53 UTC

NP-MRD ID

NP0175112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14,25-trinonyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione

Description

Arthrobacilin A belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review very few articles have been published on Arthrobacilin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032214292D          

 75 78  0  0  1  0            999 V2000
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -0.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    0.8205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2314    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723    2.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    4.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    5.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    6.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    6.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -1.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 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
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 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
 39 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
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 53 54  1  0  0  0  0
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 56 57  1  0  0  0  0
 10 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
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 54 62  1  0  0  0  0
 62 63  1  0  0  0  0
 37 64  1  0  0  0  0
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 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 35 68  1  0  0  0  0
 68 69  1  0  0  0  0
 18 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 16 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END

     RDKit          3D

171174  0  0  0  0  0  0  0  0999 V2000
   11.0592   -2.1042    3.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8072   -0.9457    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   -1.0557    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6219    0.0558    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2334    0.0612   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0018   -1.2518   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6548   -1.3553   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996   -1.2151   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -1.3409   -1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.2204   -0.7698 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9484    0.1292   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    1.2368   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6348    3.6679   -0.2087 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6364    4.1121    0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683    4.5385   -0.1581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5454    4.8579    0.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    4.7728   -0.1266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4220    6.1134   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    6.5796    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    7.9439    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    7.9005    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807    9.2692    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4387   -7.7858    1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2785    6.8065   -0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5004    6.3149   -2.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032214292D          

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    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -1.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 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
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 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
 39 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 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
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 10 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 54 62  1  0  0  0  0
 62 63  1  0  0  0  0
 37 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 35 68  1  0  0  0  0
 68 69  1  0  0  0  0
 18 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 16 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC[C@@H]1CC(=O)OCC2OC(O[C@H](CCCCCCCCC)CC(=O)OCC3OC(O[C@H](CCCCCCCCC)CC(=O)OCC4OC(O1)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C54H96O21/c1-4-7-10-13-16-19-22-25-34-28-40(55)67-31-38-44(59)47(62)50(65)53(74-38)71-36(27-24-21-18-15-12-9-6-3)30-42(57)69-33-39-45(60)48(63)51(66)54(75-39)72-35(26-23-20-17-14-11-8-5-2)29-41(56)68-32-37-43(58)46(61)49(64)52(70-34)73-37/h34-39,43-54,58-66H,4-33H2,1-3H3/t34-,35-,36-,37?,38?,39?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?/m1/s1

> <INCHI_KEY>
ZSOILIACAWNDPB-YKWKOPHWSA-N

> <FORMULA>
C54H96O21

> <MOLECULAR_WEIGHT>
1081.341

> <EXACT_MASS>
1080.644410111

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
119.36357860764231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,14R,25R)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14,25-trinonyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1^{8,12}.1^{19,23}]hexatriacontane-5,16,27-trione

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
6.423397588999999

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201227180936526

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.756291543002508

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490851045321726

> <JCHEM_POLAR_SURFACE_AREA>
316.34999999999997

> <JCHEM_REFRACTIVITY>
267.34860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,14R,25R)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14,25-trinonyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1^{8,12}.1^{19,23}]hexatriacontane-5,16,27-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.261  -0.626   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.230   0.518   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.000   1.852   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.506   1.532   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.299   3.057   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.516   4.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.308   5.526   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.526   6.469   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.318   7.995   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.536   8.938   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.328  10.464   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.545  11.407   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.338  12.933   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      10.043  -6.027   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -1.071  -0.385   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -2.377   0.430   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -1.303  -1.907   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -2.738  -2.467   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -0.101  -2.870   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -0.333  -4.392   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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   57                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   74                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   70                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   20   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   68                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   64                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   49                                                  
CONECT   40   39   41                                                       
CONECT   41   40   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                                                            
CONECT   49   39   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   62                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56   10                                                       
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   54   63                                                  
CONECT   63   62                                                            
CONECT   64   37   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   35   69                                                  
CONECT   69   68                                                            
CONECT   70   18   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   16   75                                                  
CONECT   75   74                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₉₆O₂₁

Average Mass

1081.3410 Da

Monoisotopic Mass

1080.64441 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCC[C@@H]1CC(=O)OCC2OC(O[C@H](CCCCCCCCC)CC(=O)OCC3OC(O[C@H](CCCCCCCCC)CC(=O)OCC4OC(O1)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O

InChI Identifier

InChI=1S/C54H96O21/c1-4-7-10-13-16-19-22-25-34-28-40(55)67-31-38-44(59)47(62)50(65)53(74-38)71-36(27-24-21-18-15-12-9-6-3)30-42(57)69-33-39-45(60)48(63)51(66)54(75-39)72-35(26-23-20-17-14-11-8-5-2)29-41(56)68-32-37-43(58)46(61)49(64)52(70-34)73-37/h34-39,43-54,58-66H,4-33H2,1-3H3/t34-,35-,36-,37?,38?,39?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?/m1/s1

InChI Key

ZSOILIACAWNDPB-YKWKOPHWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Macrolide
Alkyl glycoside
Tricarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5144083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6711993

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14,25-trinonyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione (NP0175112)

MOL for NP0175112 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14,25-trinonyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)

3D MOL for NP0175112 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14,25-trinonyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)

3D SDF for NP0175112 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14,25-trinonyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)

3D-SDF for NP0175112 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14,25-trinonyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)

PDB for NP0175112 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14,25-trinonyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)

3D PDB for NP0175112 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14,25-trinonyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)

SMILES for NP0175112 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14,25-trinonyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)

INCHI for NP0175112 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14,25-trinonyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)

Structure for NP0175112 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14,25-trinonyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)

3D Structure for NP0175112 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14,25-trinonyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)