NP-MRD: Showing NP-Card for 6-[(2-{[(3r)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl (2e,6r)-6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate (NP0157587)

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Record Information

Version

2.0

Created at

2022-09-02 15:00:13 UTC

Updated at

2022-09-02 15:00:13 UTC

NP-MRD ID

NP0157587

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(2-{[(3r)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl (2e,6r)-6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate

Description

Anatolioside C 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. 6-[(2-{[(3r)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl (2e,6r)-6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate is found in Viburnum orientale. Based on a literature review very few articles have been published on Anatolioside C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022217002D          

 55 57  0  0  1  0            999 V2000
    1.7309   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.0033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9684   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -9.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395  -10.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250  -10.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250  -11.4908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000  -11.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500  -11.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625  -12.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250  -12.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105  -12.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105  -13.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250  -13.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250  -14.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395  -13.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539  -10.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684  -10.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829  -10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974  -10.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -9.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  0  0  0  0
  3 44  1  6  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
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 45 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
    5.9786   -0.7091    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    0.2333    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132   -0.1810   -0.8344 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5788   -1.5674   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797    0.7222   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    0.8867   -2.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    1.4263   -1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    0.8369   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -0.4710   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    1.4614   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    2.5874   -0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    0.8907   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.4885    0.5359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0830    1.7388   -0.3088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6681    2.1714   -1.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060    0.4782   -0.4635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1023   -0.4395   -1.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335   -0.0774    0.9225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0783   -1.0910    0.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -0.8654    1.7557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1253   -1.9686    2.8151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3442   -1.5480    3.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -2.2862    3.1712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6383   -3.2647    4.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541   -2.8133    1.9524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2687   -4.3269    1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774   -4.7761    1.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330   -2.2766    0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962   -0.9388    1.0054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3954   -0.1567   -0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1602    0.9822   -0.0854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8151    1.9036    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9014    1.7538   -1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    1.1596   -2.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6313    0.6352   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4928    1.8814   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9181    1.4339   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7591    1.7940   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1700    1.3184   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3593    2.6727   -2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.5047    1.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610    0.6199    1.7342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8902    1.4541    2.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882   -0.2728   -0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2775   -0.7428   -1.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1595    0.3361   -1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7939    0.7809   -0.2423 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4401    2.1266   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    2.0598   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8783   -0.2540    0.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5714   -0.5009   -1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1396   -1.5040    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5034   -2.1932    1.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9822   -1.8903   -0.4356 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3064   -2.8783   -1.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728   -0.4742    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950   -1.6825    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397    1.2138    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7131   -1.9481   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3578   -1.6036   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641   -2.3399   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782    0.3332   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228    1.7513   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -0.0983   -3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    1.5372   -3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    2.4017   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -0.8627   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -0.2981   -3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862   -1.2484   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    2.4752    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    2.5106    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    1.6170   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379    0.6996   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -0.5868   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817    0.7266    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395    0.0922    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -2.8958    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -2.2276    3.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0394   -1.3552    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376   -3.8525    4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3185   -2.4631    2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020   -4.6745    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6512   -4.6509    2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -5.3462    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2196   -0.4715    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2709    2.8974    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185    2.0749    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0999    1.5379    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599    2.8008   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797    1.7421   -3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076    0.1053   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9155    0.0919   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9286    0.0004    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3470    2.5290   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3239    2.4604    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2842    0.7808    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5416    1.2727    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8551    2.0138   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2465    0.3206   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 56  1  0
  1 57  1  0
M  END


  Mrv1652309022217002D          

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  3  5  1  0  0  0  0
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 45 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157587

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2O[C@](C)(CCC=C(C)C)C=C)C(O)C(O)C1OC(=O)C(\C)=C\CC[C@@](C)(OC1OC(CO)C(O)C(=O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O17/c1-9-37(7,54-35-29(46)26(43)24(41)22(17-39)50-35)16-12-14-20(5)33(48)52-31-21(6)49-34(30(47)28(31)45)53-32-27(44)25(42)23(18-40)51-36(32)55-38(8,10-2)15-11-13-19(3)4/h9-10,13-14,21-25,27-32,34-36,39-42,44-47H,1-2,11-12,15-18H2,3-8H3/b20-14+/t21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?,34?,35?,36?,37-,38-/m0/s1

> <INCHI_KEY>
SUSNVQOBZIJWQG-KZZGTWNXSA-N

> <FORMULA>
C38H60O17

> <MOLECULAR_WEIGHT>
788.881

> <EXACT_MASS>
788.383050472

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
82.50128824672328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2-{[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl (2E,6R)-6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.7340611663333347

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.036544519312427

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.407200020389972

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810840775120084

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
193.56770000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2-{[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl (2E,6R)-6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.231  -2.406   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -3.739   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.541  -3.739   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.541  -2.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541  -5.279   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207  -6.049   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.207  -7.589   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874  -8.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540  -7.589   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874  -9.899   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.207 -10.669   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.540 -10.669   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.540 -12.209   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874 -12.979   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.207 -12.209   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.874 -14.519   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.540 -15.289   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.540 -16.829   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.874 -17.599   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874 -19.139   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.540 -19.909   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.540 -21.449   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000 -21.449   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.080 -21.449   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.850 -22.783   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.540 -22.989   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.206 -23.759   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.206 -25.299   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.540 -26.069   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.540 -27.609   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.874 -25.299   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.207 -19.909   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.541 -19.139   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.875 -19.909   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.208 -19.139   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.541 -17.599   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.875 -16.829   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.207 -16.829   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.207 -15.289   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.206 -14.519   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.127 -15.289   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.206 -12.979   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.127 -12.209   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.081  -3.739   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.851  -2.406   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.081  -1.072   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.851   0.262   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.081   1.595   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.851   2.929   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.391   0.262   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.161   1.595   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.161  -1.072   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.701  -1.072   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       9.391  -2.406   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.161  -3.739   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   44                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   42                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   40                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   38                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   26                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   20   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   19   39                                                  
CONECT   39   38                                                            
CONECT   40   17   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   13   43                                                  
CONECT   43   42                                                            
CONECT   44    3   45                                                       
CONECT   45   44   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   45   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₀O₁₇

Average Mass

788.8810 Da

Monoisotopic Mass

788.38305 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2O[C@](C)(CCC=C(C)C)C=C)C(O)C(O)C1OC(=O)C(\C)=C\CC[C@@](C)(OC1OC(CO)C(O)C(=O)C1O)C=C

InChI Identifier

InChI=1S/C38H60O17/c1-9-37(7,54-35-29(46)26(43)24(41)22(17-39)50-35)16-12-14-20(5)33(48)52-31-21(6)49-34(30(47)28(31)45)53-32-27(44)25(42)23(18-40)51-36(32)55-38(8,10-2)15-11-13-19(3)4/h9-10,13-14,21-25,27-32,34-36,39-42,44-47H,1-2,11-12,15-18H2,3-8H3/b20-14+/t21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?,34?,35?,36?,37-,38-/m0/s1

InChI Key

SUSNVQOBZIJWQG-KZZGTWNXSA-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

Species Name	Source	Reference
Viburnum orientale	LOTUS Database	35616633

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
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
Fatty acid ester
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Cyclic ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Primary alcohol
Organooxygen compound
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

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

4579219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5468524

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(2-{[(3r)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl (2e,6r)-6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate (NP0157587)

MOL for NP0157587 (6-[(2-{[(3r)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl (2e,6r)-6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

3D MOL for NP0157587 (6-[(2-{[(3r)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl (2e,6r)-6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

3D SDF for NP0157587 (6-[(2-{[(3r)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl (2e,6r)-6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

3D-SDF for NP0157587 (6-[(2-{[(3r)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl (2e,6r)-6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

PDB for NP0157587 (6-[(2-{[(3r)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl (2e,6r)-6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

3D PDB for NP0157587 (6-[(2-{[(3r)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl (2e,6r)-6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

SMILES for NP0157587 (6-[(2-{[(3r)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl (2e,6r)-6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

INCHI for NP0157587 (6-[(2-{[(3r)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl (2e,6r)-6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

Structure for NP0157587 (6-[(2-{[(3r)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl (2e,6r)-6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

3D Structure for NP0157587 (6-[(2-{[(3r)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl (2e,6r)-6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)