NP-MRD: Showing NP-Card for methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate (NP0235713)

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Record Information

Version

1.0

Created at

2022-09-06 18:25:58 UTC

Updated at

2022-09-06 18:25:58 UTC

NP-MRD ID

NP0235713

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate

Description

Methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate 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. Based on a literature review very few articles have been published on methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220252D          

 47 48  0  0  0  0            999 V2000
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8218    1.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 10 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
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

103104  0  0  0  0  0  0  0  0999 V2000
   -7.3760   -2.4883    2.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403   -2.4720    1.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -2.2171    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480   -0.7708    0.7877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7323    0.0213    0.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6759    0.5464    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433   -0.6492    0.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5468   -1.6627    0.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803   -2.5532   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418    0.6018    0.1327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5488    0.2668   -0.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    0.4861   -0.1154 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4085   -0.3231   -0.1093 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.4053   -1.0778    1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -0.1606    1.4850 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1656   -0.6417    2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241    0.3247    3.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8806   -0.0526    4.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.1158    0.3886 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0248   -1.0829    0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3868   -1.0704    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328    0.6169   -0.8563 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8799    1.7064   -0.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    2.8368   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266   -0.5209   -1.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0160   -0.4106   -2.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -1.5289   -3.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    0.1518   -1.4055 C   0  0  1  0  0  0  0  0  0  0  0  0
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  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  1
 12 62  1  1
 14 63  1  1
 19 67  1  1
 21 68  1  1
 23 69  1  1
 24 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  1
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  6
 32 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  6
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  6
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  1
 41 92  1  0
 41 93  1  0
 41 94  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 42 95  1  6
 43 96  1  0
 43 97  1  0
 45 98  1  0
 45 99  1  0
 45100  1  0
 47101  1  0
 47102  1  0
 47103  1  0
M  END


  Mrv1652309062220252D          

 47 48  0  0  0  0            999 V2000
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8218    1.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 10 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
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235713

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC(OC)C(OC)C(OC1OC(C(OC2OC(COC)C(OC)C(OC)C2OC)C(OC)C1OC)C(=O)OC)C(COC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C30H56O17/c1-32-13-16(35-4)19(37-6)21(17(36-5)14-33-2)45-30-27(42-11)23(40-9)24(25(47-30)28(31)43-12)46-29-26(41-10)22(39-8)20(38-7)18(44-29)15-34-3/h16-27,29-30H,13-15H2,1-12H3

> <INCHI_KEY>
MAXFIJPNDKVFGB-UHFFFAOYSA-N

> <FORMULA>
C30H56O17

> <MOLECULAR_WEIGHT>
688.761

> <EXACT_MASS>
688.351750343

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
71.86366395003145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate

> <JCHEM_LOGP>
0.26886999433333153

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.241017345359222

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
160.12989999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate

> <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      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.867   3.689   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.709   0.903   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -14.670   3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -14.670   6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -12.003   8.470   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   39                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20   36                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   23   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   21   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   19   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   12   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   10   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   42   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid	Generator

Chemical Formula

C₃₀H₅₆O₁₇

Average Mass

688.7610 Da

Monoisotopic Mass

688.35175 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COCC(OC)C(OC)C(OC1OC(C(OC2OC(COC)C(OC)C(OC)C2OC)C(OC)C1OC)C(=O)OC)C(COC)OC

InChI Identifier

InChI=1S/C30H56O17/c1-32-13-16(35-4)19(37-6)21(17(36-5)14-33-2)45-30-27(42-11)23(40-9)24(25(47-30)28(31)43-12)46-29-26(41-10)22(39-8)20(38-7)18(44-29)15-34-3/h16-27,29-30H,13-15H2,1-12H3

InChI Key

MAXFIJPNDKVFGB-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 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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Pyran
Oxane
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Carbonyl group
Organic oxide
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

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

162892439

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate (NP0235713)

MOL for NP0235713 (methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate)

3D MOL for NP0235713 (methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate)

3D SDF for NP0235713 (methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate)

3D-SDF for NP0235713 (methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate)

PDB for NP0235713 (methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate)

3D PDB for NP0235713 (methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate)

SMILES for NP0235713 (methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate)

INCHI for NP0235713 (methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate)

Structure for NP0235713 (methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate)

3D Structure for NP0235713 (methyl 4,5-dimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]-3-{[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate)