NP-MRD: Showing NP-Card for 11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid (NP0169155)

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Record Information

Version

1.0

Created at

2022-09-03 05:04:02 UTC

Updated at

2022-09-03 05:04:02 UTC

NP-MRD ID

NP0169155

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid

Description

11-[(3-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid is found in Cuscuta australis. 11-[(3-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507202D          

 49 51  0  0  0  0            999 V2000
    3.3617   -5.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199   -5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -6.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -6.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -6.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -5.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -5.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357   -5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810   -5.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8601   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6054   -5.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844   -5.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297   -5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7087   -5.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959   -6.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -8.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -8.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -7.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798   -8.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -7.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -8.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4461   -9.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -9.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333  -10.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -9.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -9.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090  -10.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542  -10.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205  -11.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9658  -12.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320  -12.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415  -12.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077  -13.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962  -11.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171  -12.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299  -11.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846  -10.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056  -11.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718  -11.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928  -12.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591  -13.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525  -12.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315  -12.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187  -11.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640  -10.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603  -10.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -9.9417    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  2  0  0  0  0
 14 16  1  0  0  0  0
  4 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
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
    0.2552   -3.3131    1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -2.1899    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -1.0970    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -1.4262   -0.6214 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6244   -2.0717   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -1.1434   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891   -1.8279   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727   -0.9578   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734   -0.5908    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852    0.2708    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5539    1.5576    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7865    2.3961    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7815    3.6896   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9932    4.4505    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8353    4.0238    1.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2088    5.6839   -0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -2.0661   -1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -1.4211   -2.1167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1909   -2.1816   -3.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -3.5088   -2.8754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1256   -4.4767   -4.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -4.3420   -4.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -3.7518   -2.2603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6501   -3.8839   -0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -2.5789   -2.5936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7090   -2.4236   -3.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -1.3307   -1.9795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4487   -1.2160   -0.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -0.1263   -0.6097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6350   -0.5322   -0.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -1.2950    0.8346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2201   -1.4797    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -2.2652    2.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -0.6560    2.0447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0571   -1.6383    3.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -0.1072    1.7422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3303    0.7002    2.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    0.7532    0.5099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8820    1.6806    0.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    2.9779    0.5937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2309    3.5616   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4256    4.0889    0.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4382    3.9072   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9913    3.4210    1.2254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4597    2.1497    0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522    3.4444    2.3901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4021    4.4454    3.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    3.7188    1.8942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4348    5.0887    1.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -4.0445    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -2.9669    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   -3.8290    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -1.7348    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -2.6189    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -0.3447    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -0.5003    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -0.4341   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -2.1697   -2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -3.0739   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -0.9596    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -0.2331   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -1.9741   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731   -2.8255   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2195   -1.4363   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1956   -0.0400   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4106   -1.5209    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717   -0.0106    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5717    0.5154    2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5302   -0.2428    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5980    1.3523   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691    2.1755    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460    2.6586    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6824    1.7788    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7490    3.4567   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053    4.2724    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    6.5578    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -0.4163   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -3.7160   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3858    3.0129    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821    5.1833    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4622    4.1750   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2309    2.1152    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318    2.4832    2.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3810    4.4484    3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    3.3668    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820    5.1825    0.9165 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
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 16 76  1  0
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 20 78  1  1
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 25 84  1  1
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 27 86  1  6
 29 87  1  6
 31 88  1  6
 32 89  1  0
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 33 91  1  0
 34 92  1  1
 35 93  1  0
 36 94  1  6
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 38 96  1  6
 40 97  1  6
 42 98  1  1
 43 99  1  0
 43100  1  0
 43101  1  0
 44102  1  1
 45103  1  0
 46104  1  1
 47105  1  0
 48106  1  1
 49107  1  0
M  END


  Mrv1533004241507202D          

 49 51  0  0  0  0            999 V2000
    3.3617   -5.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199   -5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -6.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -6.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -6.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -5.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -5.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357   -5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6054   -5.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0297   -5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7087   -5.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959   -6.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -8.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -8.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -7.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798   -8.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -7.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -8.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4461   -9.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -9.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333  -10.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -9.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -9.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090  -10.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542  -10.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205  -11.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9658  -12.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320  -12.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415  -12.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077  -13.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962  -11.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171  -12.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299  -11.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846  -10.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056  -11.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718  -11.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928  -12.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591  -13.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525  -12.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315  -12.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187  -11.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640  -10.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603  -10.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -9.9417    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  2  0  0  0  0
 14 16  1  0  0  0  0
  4 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
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0169155

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(CCCCCCCCCC(O)=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H58O17/c1-3-11-17(12-9-7-5-4-6-8-10-13-20(35)36)45-31-28(25(41)22(38)18(14-33)46-31)49-32-29(26(42)23(39)19(15-34)47-32)48-30-27(43)24(40)21(37)16(2)44-30/h16-19,21-34,37-43H,3-15H2,1-2H3,(H,35,36)

> <INCHI_KEY>
RWVPJPVFCOXOKZ-UHFFFAOYSA-N

> <FORMULA>
C32H58O17

> <MOLECULAR_WEIGHT>
714.799

> <EXACT_MASS>
714.367400408

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
75.6180899143803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.28487004966666424

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.006383494611239

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019616909006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395536

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
165.24730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.275  -9.763   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.130 -10.472   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.136 -12.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.869 -13.524   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.477 -12.864   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.354 -11.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.621 -10.454   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.013 -11.115   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.280 -10.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.671 -10.900   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.939 -10.026   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.330 -10.686   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.598  -9.812   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.989 -10.472   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.256  -9.597   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      15.112 -12.007   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.992 -15.059   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.384 -15.720   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.651 -14.845   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.042 -15.506   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.310 -14.631   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.701 -15.291   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.166 -17.041   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.557 -17.701   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.898 -17.915   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.022 -19.450   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.507 -17.255   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.240 -18.129   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.363 -19.664   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.755 -20.325   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.878 -21.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.269 -22.520   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.393 -24.055   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.611 -22.734   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.734 -24.269   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.220 -22.074   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.952 -22.949   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.096 -20.539   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.705 -19.879   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.437 -20.753   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.561 -22.288   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.293 -23.163   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.417 -24.698   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.098 -22.502   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.365 -23.377   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.222 -20.967   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.613 -20.307   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.046 -20.093   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.922 -18.558   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
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   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   40   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

View in JSmol

Synonyms

Value	Source
11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoate	Generator

Chemical Formula

C₃₂H₅₈O₁₇

Average Mass

714.7990 Da

Monoisotopic Mass

714.36740 Da

IUPAC Name

11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid

Traditional Name

11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid

CAS Registry Number

Not Available

SMILES

CCCC(CCCCCCCCCC(O)=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H58O17/c1-3-11-17(12-9-7-5-4-6-8-10-13-20(35)36)45-31-28(25(41)22(38)18(14-33)46-31)49-32-29(26(42)23(39)19(15-34)47-32)48-30-27(43)24(40)21(37)16(2)44-30/h16-19,21-34,37-43H,3-15H2,1-2H3,(H,35,36)

InChI Key

RWVPJPVFCOXOKZ-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

Species Name	Source	Reference
Cuscuta australis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Long-chain fatty acid
Glycosyl compound
O-glycosyl compound
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Oxane
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Acetal
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
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	-0.23	ALOGPS
logP	-0.28	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	165.25 m³·mol⁻¹	ChemAxon
Polarizability	75.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid (NP0169155)

MOL for NP0169155 (11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid)

3D MOL for NP0169155 (11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid)

3D SDF for NP0169155 (11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid)

3D-SDF for NP0169155 (11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid)

PDB for NP0169155 (11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid)

3D PDB for NP0169155 (11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid)

SMILES for NP0169155 (11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid)

INCHI for NP0169155 (11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid)

Structure for NP0169155 (11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid)

3D Structure for NP0169155 (11-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]tetradecanoic acid)