NP-MRD: Showing NP-Card for 2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid (NP0235455)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 18:05:48 UTC

Updated at

2022-09-06 18:05:48 UTC

NP-MRD ID

NP0235455

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid

Description

2-Hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on 2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220052D          

 51 52  0  0  0  0            999 V2000
   19.2907  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -16.5000    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 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
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

111112  0  0  0  0  0  0  0  0999 V2000
    0.3120   -3.9245   -1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -3.0392   -1.1760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6264   -3.0536    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -2.5659    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -1.1052    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -0.2766    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    1.1734    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232    1.9289    1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    1.5494    2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    0.3908    3.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574   -0.0091    3.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189    1.0763    3.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    0.8992    3.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    0.7670    2.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8826   -0.3491    1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -0.3459    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7313    0.9008   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688    0.8643   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1302    0.4662   -3.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9751    0.3852   -4.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3021    0.6693   -4.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8403    1.0713   -2.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1705    1.3367   -2.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0224    1.1663   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5694    1.6084   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747    1.7178    0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9027    1.9418   -0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368   -3.4188   -1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -2.8048   -2.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -1.7563   -2.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -3.4116   -2.5992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4867   -4.3840   -1.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.4340   -2.6755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6468   -2.9795   -2.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461   -1.1668   -1.9277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1963   -0.2494   -2.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270   -1.2144   -0.5693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9980   -1.6886    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5001   -1.4598    1.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1660    0.1721   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5035    0.4595    0.0142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8753    1.3803   -0.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1465    1.8990   -0.7238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4832    2.8117   -1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7343    3.3918   -1.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1404    2.7563    0.5295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2661    4.1084    0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7898    2.5755    1.1875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6968    3.2618    2.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6081    1.0630    1.3859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6872    0.5318    2.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -3.4052   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -4.9137   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -3.8965   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -2.0397   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -4.1160    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -2.5119    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314   -2.6082    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -3.1508    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329   -0.9444   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -0.8843    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -0.6696    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -0.5544    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    1.4727    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    1.6612    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    2.0643    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    3.0376    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    2.4645    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    1.3277    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    0.8006    4.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -0.4751    3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -0.4323    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -0.9015    3.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735    1.3827    4.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074    2.0457    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718    0.0322    4.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.7846    4.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771    0.7284    2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359    1.7724    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904   -0.2322    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9791   -1.3240    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8350   -0.6782    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4197   -1.1718   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8412    1.8497   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725    0.8969   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    0.2266   -3.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    0.0749   -5.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9627    0.5976   -4.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7670    1.6185   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2276    2.8985   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -4.0025   -3.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222   -4.8487   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364   -2.0466   -3.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9381   -3.3900   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -0.6936   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9975   -0.7756   -2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9496   -1.7605   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111   -1.0034    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805   -2.7124    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742   -0.7726    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1450   -0.4412   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9102    1.1205   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3660    2.3018   -2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7346    3.6389   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3426    2.9433   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9061    2.4651    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8405    4.5211    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743    2.8742    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4415    3.9055    2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7121    0.9663    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0336    1.1956    2.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  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
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 27  1  0
 25 26  2  0
  2 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 24 18  1  0
 50 41  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  6
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 16 82  1  0
 16 83  1  0
 17 84  1  0
 17 85  1  0
 19 86  1  0
 20 87  1  0
 21 88  1  0
 23 89  1  0
 27 90  1  0
 31 91  1  6
 32 92  1  0
 33 93  1  6
 34 94  1  0
 35 95  1  1
 36 96  1  0
 37 97  1  6
 38 98  1  0
 38 99  1  0
 39100  1  0
 41101  1  1
 43102  1  1
 44103  1  0
 44104  1  0
 45105  1  0
 46106  1  1
 47107  1  0
 48108  1  6
 49109  1  0
 50110  1  1
 51111  1  0
M  END


  Mrv1652309062220052D          

 51 52  0  0  0  0            999 V2000
   19.2907  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -16.5000    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 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
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O)OC(=O)C(O)C(O)C(O)C(CO)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O15/c1-22(49-35(48)32(44)30(42)28(40)25(20-37)50-36-33(45)31(43)29(41)26(21-38)51-36)16-13-11-9-7-5-3-2-4-6-8-10-12-14-17-23-18-15-19-24(39)27(23)34(46)47/h15,18-19,22,25-26,28-33,36-45H,2-14,16-17,20-21H2,1H3,(H,46,47)

> <INCHI_KEY>
RVPYNDKFWKATKT-UHFFFAOYSA-N

> <FORMULA>
C36H60O15

> <MOLECULAR_WEIGHT>
732.861

> <EXACT_MASS>
732.393221232

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
80.90425298152311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid

> <JCHEM_LOGP>
3.623002343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.515815347153358

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6407335505166327

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377572671505

> <JCHEM_POLAR_SURFACE_AREA>
264.12999999999994

> <JCHEM_REFRACTIVITY>
182.89090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      36.009 -30.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.676 -27.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.342 -28.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.008 -27.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.675 -28.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.341 -27.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672 -27.720   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338 -28.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670 -30.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337 -30.800   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -30.030   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669 -27.720   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.670 -25.410   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003 -25.410   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      37.343 -27.720   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      38.677 -28.490   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      38.677 -30.030   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      40.010 -27.720   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      40.010 -26.180   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      41.344 -28.490   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      41.344 -30.030   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      42.678 -27.720   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      42.678 -26.180   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      44.011 -28.490   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      44.011 -30.030   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      42.678 -30.800   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      45.345 -27.720   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      46.679 -28.490   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      48.012 -27.720   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      49.346 -28.490   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      50.680 -27.720   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      50.680 -26.180   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      49.346 -30.030   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      50.680 -30.800   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      48.012 -30.800   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      48.012 -32.340   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      46.679 -30.030   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      45.345 -30.800   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
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   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    2   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   41   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoate	Generator

Chemical Formula

C₃₆H₆₀O₁₅

Average Mass

732.8610 Da

Monoisotopic Mass

732.39322 Da

IUPAC Name

2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid

Traditional Name

2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid

CAS Registry Number

Not Available

SMILES

CC(CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O)OC(=O)C(O)C(O)C(O)C(CO)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H60O15/c1-22(49-35(48)32(44)30(42)28(40)25(20-37)50-36-33(45)31(43)29(41)26(21-38)51-36)16-13-11-9-7-5-3-2-4-6-8-10-12-14-17-23-18-15-19-24(39)27(23)34(46)47/h15,18-19,22,25-26,28-33,36-45H,2-14,16-17,20-21H2,1H3,(H,46,47)

InChI Key

RVPYNDKFWKATKT-UHFFFAOYSA-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 fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Fatty alcohol ester
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
Fatty alcohol
Benzoic acid
Benzoic acid or derivatives
Benzoyl
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Oxane
Hydroxy acid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	3.62	ChemAxon
pKa (Strongest Acidic)	2.64	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	264.13 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	182.89 m³·mol⁻¹	ChemAxon
Polarizability	80.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85124829

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid (NP0235455)

MOL for NP0235455 (2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid)

3D MOL for NP0235455 (2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid)

3D SDF for NP0235455 (2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid)

3D-SDF for NP0235455 (2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid)

PDB for NP0235455 (2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid)

3D PDB for NP0235455 (2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid)

SMILES for NP0235455 (2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid)

INCHI for NP0235455 (2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid)

Structure for NP0235455 (2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid)

3D Structure for NP0235455 (2-hydroxy-6-{16-[(2,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl)oxy]heptadecyl}benzoic acid)