NP-MRD: Showing NP-Card for [(2s,3s,4s,5r,6s)-4,5-bis(hexadecanoyloxy)-6-[(2s)-2-(hexadecanoyloxy)-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid (NP0214951)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-05 14:23:39 UTC

Updated at

2022-09-05 14:23:39 UTC

NP-MRD ID

NP0214951

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s,3s,4s,5r,6s)-4,5-bis(hexadecanoyloxy)-6-[(2s)-2-(hexadecanoyloxy)-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid

Description

CHEMBL1208212 belongs to the class of organic compounds known as sulfoquinovosyldiacylglycerols. These are glycerolipids made up of a sulfonic acid linked to the C6 atom of glucose, which in turn is bound to the O3 atom of the a 1,2-diacylglycerol moiety. Based on a literature review very few articles have been published on CHEMBL1208212.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052216232D          

 90 90  0  0  1  0            999 V2000
   -4.1463   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -7.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -7.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -8.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -8.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -8.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -8.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -7.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -7.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -6.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -6.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -5.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -4.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -2.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -3.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -2.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.4457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5246   -1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -1.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.7306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0647   -0.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.6726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7946    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.0757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    1.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    2.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.8285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4149    1.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4951    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    2.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    4.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    5.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    5.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    6.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    7.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    8.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    8.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    9.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   10.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   10.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   11.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.5747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9550   -1.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555   -2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -2.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559   -3.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660   -2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061   -3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5163   -3.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0563   -4.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8665   -3.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4066   -4.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2167   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7568   -4.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -3.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -2.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -3.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -4.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -3.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -4.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -4.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -4.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -5.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960   -5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061   -5.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2462   -6.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0563   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964   -6.8111    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  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
 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
 35 54  1  0  0  0  0
 25 54  1  0  0  0  0
 54 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 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
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 22 73  1  6  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
M  END


  Mrv1652309052216232D          

 90 90  0  0  1  0            999 V2000
   -4.1463   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -7.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -7.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -8.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -8.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -8.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -8.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -7.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -7.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -6.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -6.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -5.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -4.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -2.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -3.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -2.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.4457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5246   -1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -1.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.7306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0647   -0.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.6726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7946    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.0757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    1.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    2.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.8285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4149    1.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4951    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    2.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    4.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    5.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    5.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    6.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    7.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    8.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    8.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    9.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   10.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   10.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   11.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.5747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9550   -1.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555   -2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -2.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559   -3.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660   -2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061   -3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5163   -3.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0563   -4.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8665   -3.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4066   -4.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2167   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7568   -4.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -3.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -2.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -3.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -4.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -3.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -4.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -4.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -4.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -5.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960   -5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061   -5.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2462   -6.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0563   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964   -6.8111    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  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
 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
 35 54  1  0  0  0  0
 25 54  1  0  0  0  0
 54 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 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
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 22 73  1  6  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214951

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CS(O)(=O)=O)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C75H138O14S/c1-5-9-13-17-21-25-29-33-34-38-39-43-47-51-55-59-68(76)84-63-66(86-69(77)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)64-85-75-74(89-71(79)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)73(72(80)67(87-75)65-90(81,82)83)88-70(78)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3/h21,25,33-34,66-67,72-75,80H,5-20,22-24,26-32,35-65H2,1-4H3,(H,81,82,83)/b25-21-,34-33-/t66-,67-,72-,73+,74-,75+/m1/s1

> <INCHI_KEY>
XKYXXXVGQYGUCV-AXWXJRNWSA-N

> <FORMULA>
C75H138O14S

> <MOLECULAR_WEIGHT>
1295.98

> <EXACT_MASS>
1294.980730298

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
228

> <JCHEM_AVERAGE_POLARIZABILITY>
163.77951620126265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3S,4S,5R,6S)-4,5-bis(hexadecanoyloxy)-6-[(2S)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid

> <JCHEM_LOGP>
23.950052675000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.075745226840564

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1972066660801266

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6529017730408713

> <JCHEM_POLAR_SURFACE_AREA>
198.25999999999996

> <JCHEM_REFRACTIVITY>
367.1242

> <JCHEM_ROTATABLE_BOND_COUNT>
70

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4S,5R,6S)-4,5-bis(hexadecanoyloxy)-6-[(2S)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.740 -13.296   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.732 -14.460   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.219 -14.169   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.211 -15.333   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.699 -15.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.691 -16.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.179 -15.915   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.326 -14.460   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.838 -14.169   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.342 -12.714   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.179 -11.841   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.187 -10.677   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.699 -10.968   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.707  -9.804   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.203  -8.349   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.691  -8.058   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.187  -6.602   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.195  -5.438   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.326  -6.311   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.830  -4.856   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.342  -4.565   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.846  -3.110   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.358  -2.819   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.862  -1.364   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.854  -0.200   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.358   1.255   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.350   2.420   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0       3.854   3.875   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0       5.309   3.371   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.399   4.379   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.358   5.330   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.870   1.546   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.375   3.002   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.879   0.382   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.391   0.673   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.895   2.129   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.407   2.420   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.887   3.293   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.391   4.748   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.383   5.912   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.887   7.367   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.879   8.531   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.383   9.986   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.375  11.151   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.879  12.606   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.870  13.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.375  15.225   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.366  16.389   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.870  17.844   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.862  19.008   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.366  20.464   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.358  21.628   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.375  -1.073   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.383  -2.237   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.895  -1.946   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.399  -0.491   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.903  -3.110   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.415  -2.819   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.424  -3.983   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.936  -3.692   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.944  -4.856   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.456  -4.565   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.464  -5.729   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      18.977  -5.438   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      19.985  -6.602   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      21.497  -6.311   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      22.505  -7.476   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      24.017  -7.185   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      25.026  -8.349   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      26.538  -8.058   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      27.546  -9.222   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       3.350  -5.729   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       4.862  -5.438   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       5.366  -3.983   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       5.870  -6.602   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       7.383  -6.311   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       8.391  -7.476   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       9.903  -7.185   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      10.911  -8.349   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      12.424  -8.058   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      13.432  -9.222   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      14.944  -8.931   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      15.952 -10.095   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      17.464  -9.804   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      18.473 -10.968   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      19.985 -10.677   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      20.993 -11.841   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      22.505 -11.550   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      23.513 -12.714   0.000  0.00  0.00           C+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                                                       
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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   73                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   54                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   27   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   54                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
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   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   35   25   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71                                                            
CONECT   73   22   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  180    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₅H₁₃₈O₁₄S

Average Mass

1295.9800 Da

Monoisotopic Mass

1294.98073 Da

IUPAC Name

[(2S,3S,4S,5R,6S)-4,5-bis(hexadecanoyloxy)-6-[(2S)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid

Traditional Name

[(2S,3S,4S,5R,6S)-4,5-bis(hexadecanoyloxy)-6-[(2S)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CS(O)(=O)=O)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C75H138O14S/c1-5-9-13-17-21-25-29-33-34-38-39-43-47-51-55-59-68(76)84-63-66(86-69(77)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)64-85-75-74(89-71(79)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)73(72(80)67(87-75)65-90(81,82)83)88-70(78)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3/h21,25,33-34,66-67,72-75,80H,5-20,22-24,26-32,35-65H2,1-4H3,(H,81,82,83)/b25-21-,34-33-/t66-,67-,72-,73+,74-,75+/m1/s1

InChI Key

XKYXXXVGQYGUCV-AXWXJRNWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfoquinovosyldiacylglycerols. These are glycerolipids made up of a sulfonic acid linked to the C6 atom of glucose, which in turn is bound to the O3 atom of the a 1,2-diacylglycerol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Sulfoquinovosyldiacylglycerols

Alternative Parents

Substituents

Sulfoquinovosyldiacylglycerol
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Tetracarboxylic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Monosaccharide
Oxane
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organosulfur compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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
logP	23.95	ChemAxon
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	198.26 Å²	ChemAxon
Rotatable Bond Count	70	ChemAxon
Refractivity	367.12 m³·mol⁻¹	ChemAxon
Polarizability	163.78 Å³	ChemAxon
Number of Rings	1	ChemAxon

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

8805606

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10630244

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2s,3s,4s,5r,6s)-4,5-bis(hexadecanoyloxy)-6-[(2s)-2-(hexadecanoyloxy)-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid (NP0214951)

MOL for NP0214951 ([(2s,3s,4s,5r,6s)-4,5-bis(hexadecanoyloxy)-6-[(2s)-2-(hexadecanoyloxy)-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid)

3D MOL for NP0214951 ([(2s,3s,4s,5r,6s)-4,5-bis(hexadecanoyloxy)-6-[(2s)-2-(hexadecanoyloxy)-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid)

3D SDF for NP0214951 ([(2s,3s,4s,5r,6s)-4,5-bis(hexadecanoyloxy)-6-[(2s)-2-(hexadecanoyloxy)-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid)

3D-SDF for NP0214951 ([(2s,3s,4s,5r,6s)-4,5-bis(hexadecanoyloxy)-6-[(2s)-2-(hexadecanoyloxy)-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid)

PDB for NP0214951 ([(2s,3s,4s,5r,6s)-4,5-bis(hexadecanoyloxy)-6-[(2s)-2-(hexadecanoyloxy)-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid)

3D PDB for NP0214951 ([(2s,3s,4s,5r,6s)-4,5-bis(hexadecanoyloxy)-6-[(2s)-2-(hexadecanoyloxy)-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid)

SMILES for NP0214951 ([(2s,3s,4s,5r,6s)-4,5-bis(hexadecanoyloxy)-6-[(2s)-2-(hexadecanoyloxy)-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid)

INCHI for NP0214951 ([(2s,3s,4s,5r,6s)-4,5-bis(hexadecanoyloxy)-6-[(2s)-2-(hexadecanoyloxy)-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid)

Structure for NP0214951 ([(2s,3s,4s,5r,6s)-4,5-bis(hexadecanoyloxy)-6-[(2s)-2-(hexadecanoyloxy)-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid)

3D Structure for NP0214951 ([(2s,3s,4s,5r,6s)-4,5-bis(hexadecanoyloxy)-6-[(2s)-2-(hexadecanoyloxy)-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid)