NP-MRD: Showing NP-Card for (3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside (NP0048251)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-03-17 20:53:30 UTC

Updated at

2022-03-17 20:53:31 UTC

NP-MRD ID

NP0048251

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside

Description

3-(3,4-Dihydroxy-5-methoxy)-2-propenoic acid, also known as trans-5-hydroxyferulic acid or 3-methoxy-4,5-dihydroxy-trans-cinnamic acid, belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. The E-isomer of 5-hydroxyferulic acid. 3-(3,4-Dihydroxy-5-methoxy)-2-propenoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-(3,4-Dihydroxy-5-methoxy)-2-propenoic acid has been detected, but not quantified in, several different foods, such as tinda, feijoa, cardoons, spinachs, and muskmelons. This could make 3-(3,4-dihydroxy-5-methoxy)-2-propenoic acid a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061308302D          

 86 95  0  0  0  0            999 V2000
   -1.9294   -1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -4.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -3.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -4.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -3.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -3.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188   -3.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -4.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687   -5.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8395   -8.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5474   -3.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -5.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369   -3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9907   -7.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -3.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -3.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -2.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3220   -6.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7733   -4.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0195   -8.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2161   -4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361   -4.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8334   -5.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4901   -4.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6882   -8.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7047   -5.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4948   -3.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8682   -8.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874   -4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0134   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3795   -8.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5987   -3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7561   -4.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3734   -6.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5534   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659   -3.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6821   -6.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7108   -7.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0648   -5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -3.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   -3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -5.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281   -8.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3673   -3.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935   -6.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -0.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1420   -6.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1647   -4.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023   -4.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1768   -9.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5247   -5.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2116   -2.8383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5369   -9.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9074   -4.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0087   -5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873   -2.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5595   -8.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   -2.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603   -3.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -2.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1708   -7.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -2.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -4.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5308   -7.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961   -4.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4474   -4.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2448   -5.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8621   -6.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2221   -6.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -2.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 21  1  1  0  0  0  0
 21  6  1  0  0  0  0
 21 19  1  0  0  0  0
 22  2  1  0  0  0  0
 23  7  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25  8  1  0  0  0  0
 25 24  1  0  0  0  0
 26 14  1  0  0  0  0
 26 24  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 28 27  1  0  0  0  0
 29 20  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 22  1  0  0  0  0
 35 30  1  0  0  0  0
 36 29  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 33  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 43 36  1  0  0  0  0
 44 40  1  0  0  0  0
 45 41  1  0  0  0  0
 46 42  1  0  0  0  0
 47 34  1  0  0  0  0
 47 42  1  0  0  0  0
 48 39  1  0  0  0  0
 49 48  1  0  0  0  0
 50 44  1  0  0  0  0
 51 43  1  0  0  0  0
 52 46  1  0  0  0  0
 53 45  1  0  0  0  0
 54 49  1  0  0  0  0
 55  3  1  0  0  0  0
 55  9  1  0  0  0  0
 55 25  1  0  0  0  0
 55 27  1  0  0  0  0
 56  4  1  0  0  0  0
 56 10  1  0  0  0  0
 56 26  1  0  0  0  0
 56 35  1  0  0  0  0
 57 11  1  0  0  0  0
 57 22  1  0  0  0  0
 58 15  1  0  0  0  0
 59 16  1  0  0  0  0
 60 17  1  0  0  0  0
 61 18  1  0  0  0  0
 62 28  1  0  0  0  0
 63 29  1  0  0  0  0
 64 36  1  0  0  0  0
 65 37  1  0  0  0  0
 66 38  1  0  0  0  0
 67 39  1  0  0  0  0
 68 40  1  0  0  0  0
 69 41  1  0  0  0  0
 70 42  1  0  0  0  0
 71 43  1  0  0  0  0
 72 44  1  0  0  0  0
 73 45  1  0  0  0  0
 74 46  1  0  0  0  0
 75  5  1  0  0  0  0
 75 57  1  0  0  0  0
 76 19  1  0  0  0  0
 76 50  1  0  0  0  0
 77 20  1  0  0  0  0
 77 51  1  0  0  0  0
 78 23  1  0  0  0  0
 78 52  1  0  0  0  0
 79 31  1  0  0  0  0
 79 50  1  0  0  0  0
 80 32  1  0  0  0  0
 80 53  1  0  0  0  0
 81 33  1  0  0  0  0
 81 54  1  0  0  0  0
 82 34  1  0  0  0  0
 82 52  1  0  0  0  0
 83 47  1  0  0  0  0
 83 54  1  0  0  0  0
 84 48  1  0  0  0  0
 84 51  1  0  0  0  0
 85 49  1  0  0  0  0
 85 53  1  0  0  0  0
 86 30  1  0  0  0  0
 86 57  1  0  0  0  0
M  END


  Mrv0541 05061308302D          

 86 95  0  0  0  0            999 V2000
   -1.9294   -1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -4.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -3.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -4.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -3.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -3.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188   -3.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -4.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687   -5.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8395   -8.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5474   -3.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -5.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369   -3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9907   -7.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -3.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -3.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -2.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3220   -6.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7733   -4.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0195   -8.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2161   -4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361   -4.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8334   -5.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4901   -4.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6882   -8.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7047   -5.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4948   -3.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8682   -8.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874   -4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0134   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3795   -8.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5987   -3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7561   -4.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3734   -6.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5534   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659   -3.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6821   -6.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7108   -7.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0648   -5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -3.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   -3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -5.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281   -8.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3673   -3.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935   -6.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -0.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1420   -6.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1647   -4.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023   -4.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1768   -9.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5247   -5.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2116   -2.8383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5369   -9.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9074   -4.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0087   -5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873   -2.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5595   -8.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   -2.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603   -3.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -2.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1708   -7.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -2.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -4.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5308   -7.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961   -4.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4474   -4.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2448   -5.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8621   -6.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2221   -6.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -2.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 21  1  1  0  0  0  0
 21  6  1  0  0  0  0
 21 19  1  0  0  0  0
 22  2  1  0  0  0  0
 23  7  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25  8  1  0  0  0  0
 25 24  1  0  0  0  0
 26 14  1  0  0  0  0
 26 24  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 28 27  1  0  0  0  0
 29 20  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 22  1  0  0  0  0
 35 30  1  0  0  0  0
 36 29  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 33  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 43 36  1  0  0  0  0
 44 40  1  0  0  0  0
 45 41  1  0  0  0  0
 46 42  1  0  0  0  0
 47 34  1  0  0  0  0
 47 42  1  0  0  0  0
 48 39  1  0  0  0  0
 49 48  1  0  0  0  0
 50 44  1  0  0  0  0
 51 43  1  0  0  0  0
 52 46  1  0  0  0  0
 53 45  1  0  0  0  0
 54 49  1  0  0  0  0
 55  3  1  0  0  0  0
 55  9  1  0  0  0  0
 55 25  1  0  0  0  0
 55 27  1  0  0  0  0
 56  4  1  0  0  0  0
 56 10  1  0  0  0  0
 56 26  1  0  0  0  0
 56 35  1  0  0  0  0
 57 11  1  0  0  0  0
 57 22  1  0  0  0  0
 58 15  1  0  0  0  0
 59 16  1  0  0  0  0
 60 17  1  0  0  0  0
 61 18  1  0  0  0  0
 62 28  1  0  0  0  0
 63 29  1  0  0  0  0
 64 36  1  0  0  0  0
 65 37  1  0  0  0  0
 66 38  1  0  0  0  0
 67 39  1  0  0  0  0
 68 40  1  0  0  0  0
 69 41  1  0  0  0  0
 70 42  1  0  0  0  0
 71 43  1  0  0  0  0
 72 44  1  0  0  0  0
 73 45  1  0  0  0  0
 74 46  1  0  0  0  0
 75  5  1  0  0  0  0
 75 57  1  0  0  0  0
 76 19  1  0  0  0  0
 76 50  1  0  0  0  0
 77 20  1  0  0  0  0
 77 51  1  0  0  0  0
 78 23  1  0  0  0  0
 78 52  1  0  0  0  0
 79 31  1  0  0  0  0
 79 50  1  0  0  0  0
 80 32  1  0  0  0  0
 80 53  1  0  0  0  0
 81 33  1  0  0  0  0
 81 54  1  0  0  0  0
 82 34  1  0  0  0  0
 82 52  1  0  0  0  0
 83 47  1  0  0  0  0
 83 54  1  0  0  0  0
 84 48  1  0  0  0  0
 84 51  1  0  0  0  0
 85 49  1  0  0  0  0
 85 53  1  0  0  0  0
 86 30  1  0  0  0  0
 86 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048251

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(O)C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H96O29/c1-21(19-76-50-44(72)40(68)37(65)31(15-58)79-50)6-11-57(75-5)22(2)35-30(86-57)14-26-24-13-28(62)27-12-23(7-9-55(27,3)25(24)8-10-56(26,35)4)78-52-46(74)42(70)47(34(18-61)82-52)83-54-49(85-53-45(73)41(69)38(66)32(16-59)80-53)48(39(67)33(17-60)81-54)84-51-43(71)36(64)29(63)20-77-51/h21-54,58-74H,6-20H2,1-5H3

> <INCHI_KEY>
WXRWBINXCITVLG-UHFFFAOYSA-N

> <FORMULA>
C57H96O29

> <MOLECULAR_WEIGHT>
1245.3547

> <EXACT_MASS>
1244.60372711

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
130.2562775856499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-4.718300216666667

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.096424575907406

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.677235623972669

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686771973492

> <JCHEM_POLAR_SURFACE_AREA>
454.67000000000024

> <JCHEM_REFRACTIVITY>
285.37370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.602  -3.713   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.410  -8.557   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.398  -7.301   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.662  -7.737   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.148  -8.655   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.255  -6.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.459  -6.962   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.867  -7.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.928  -7.131   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.337  -7.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.926  -5.238   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.165  -4.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.192  -3.409   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.893  -3.965   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.902  -9.903   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.967 -14.969   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.555  -7.185   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.196 -10.684   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.922  -6.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.116 -13.389   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.593  -5.253   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.563  -7.024   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.078  -5.551   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.573  -4.819   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.486  -6.060   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.043  -4.989   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.635  -4.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.723  -3.239   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.734 -11.978   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.563  -4.742   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.910  -8.363   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.436 -15.138   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.937  -8.595   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.814  -9.274   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.892  -6.247   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.822 -10.737   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.248  -7.601   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.818 -16.549   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.849  -9.836   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.257  -6.061   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.287 -16.718   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.963  -7.694   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.292 -10.907   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.928  -5.283   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.375 -15.477   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.051  -6.453   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.345  -9.104   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.230 -11.246   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.700 -11.416   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.590  -6.046   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.673 -12.317   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.520  -6.622   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.993 -14.067   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.788 -10.175   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.016  -5.890   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.424  -6.399   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.412  -6.000   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -10.231 -10.681   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      24.879 -16.209   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      23.086  -7.015   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      15.108 -11.925   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       9.341  -1.829   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      28.265 -11.809   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      26.441  -9.327   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -11.578  -8.378   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      22.730 -17.789   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      23.379  -9.666   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -11.595  -5.298   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      19.669 -18.129   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      18.494  -7.524   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      24.283  -9.367   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -8.936  -3.743   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      17.844 -15.647   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      16.669  -5.042   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -0.486  -7.251   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -6.260  -5.268   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      24.585 -13.558   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      13.608  -5.382   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -7.581  -7.586   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      21.524 -13.897   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      19.406  -8.765   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      13.902  -8.033   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      17.257 -10.345   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      22.143 -12.487   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      19.081 -12.826   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       1.031  -4.590   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   55                                                            
CONECT    4   56                                                            
CONECT    5   75                                                            
CONECT    6   11   21                                                       
CONECT    7    9   23                                                       
CONECT    8   10   25                                                       
CONECT    9    7   55                                                       
CONECT   10    8   56                                                       
CONECT   11    6   57                                                       
CONECT   12   23   27                                                       
CONECT   13   24   28                                                       
CONECT   14   26   30                                                       
CONECT   15   31   58                                                       
CONECT   16   32   59                                                       
CONECT   17   33   60                                                       
CONECT   18   34   61                                                       
CONECT   19   21   76                                                       
CONECT   20   29   77                                                       
CONECT   21    1    6   19                                                  
CONECT   22    2   35   57                                                  
CONECT   23    7   12   78                                                  
CONECT   24   13   25   26                                                  
CONECT   25    8   24   55                                                  
CONECT   26   14   24   56                                                  
CONECT   27   12   28   55                                                  
CONECT   28   13   27   62                                                  
CONECT   29   20   36   63                                                  
CONECT   30   14   35   86                                                  
CONECT   31   15   37   79                                                  
CONECT   32   16   38   80                                                  
CONECT   33   17   39   81                                                  
CONECT   34   18   47   82                                                  
CONECT   35   22   30   56                                                  
CONECT   36   29   43   64                                                  
CONECT   37   31   40   65                                                  
CONECT   38   32   41   66                                                  
CONECT   39   33   48   67                                                  
CONECT   40   37   44   68                                                  
CONECT   41   38   45   69                                                  
CONECT   42   46   47   70                                                  
CONECT   43   36   51   71                                                  
CONECT   44   40   50   72                                                  
CONECT   45   41   53   73                                                  
CONECT   46   42   52   74                                                  
CONECT   47   34   42   83                                                  
CONECT   48   39   49   84                                                  
CONECT   49   48   54   85                                                  
CONECT   50   44   76   79                                                  
CONECT   51   43   77   84                                                  
CONECT   52   46   78   82                                                  
CONECT   53   45   80   85                                                  
CONECT   54   49   81   83                                                  
CONECT   55    3    9   25   27                                             
CONECT   56    4   10   26   35                                             
CONECT   57   11   22   75   86                                             
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   41                                                            
CONECT   70   42                                                            
CONECT   71   43                                                            
CONECT   72   44                                                            
CONECT   73   45                                                            
CONECT   74   46                                                            
CONECT   75    5   57                                                       
CONECT   76   19   50                                                       
CONECT   77   20   51                                                       
CONECT   78   23   52                                                       
CONECT   79   31   50                                                       
CONECT   80   32   53                                                       
CONECT   81   33   54                                                       
CONECT   82   34   52                                                       
CONECT   83   47   54                                                       
CONECT   84   48   51                                                       
CONECT   85   49   53                                                       
CONECT   86   30   57                                                       
MASTER        0    0    0    0    0    0    0    0   86    0  190    0
END

View in JSmol

Synonyms

Value	Source
(2E)-3-(3,4-Dihydroxy-5-methoxyphenyl)-2-propenoic acid	ChEBI
3-Methoxy-4,5-dihydroxy-trans-cinnamic acid	ChEBI
trans-5-Hydroxyferulic acid	ChEBI
(2E)-3-(3,4-Dihydroxy-5-methoxyphenyl)-2-propenoate	Generator
3-Methoxy-4,5-dihydroxy-trans-cinnamate	Generator
trans-5-Hydroxyferulate	Generator
3-(3,4-Dihydroxy-5-methoxy)-2-propenoate	Generator
3,4-Dihydroxy-5-methoxycinnamoic acid	HMDB
3-(3,4-Dihydroxy-5-methoxy)-2-propenoic acid, 9ci	HMDB
3-(3,4-Dihydroxy-5-methoxyphenyl)-2-propenoic acid	HMDB
3-Methoxycaffeic acid	HMDB
5-Hydroxyferulate	HMDB
5-Hydroxyferulic acid	HMDB
HFL	HMDB

Chemical Formula

C₅₇H₉₆O₂₉

Average Mass

1245.3547 Da

Monoisotopic Mass

1244.60373 Da

IUPAC Name

2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

256642-48-5

SMILES

COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(O)C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C57H96O29/c1-21(19-76-50-44(72)40(68)37(65)31(15-58)79-50)6-11-57(75-5)22(2)35-30(86-57)14-26-24-13-28(62)27-12-23(7-9-55(27,3)25(24)8-10-56(26,35)4)78-52-46(74)42(70)47(34(18-61)82-52)83-54-49(85-53-45(73)41(69)38(66)32(16-59)80-53)48(39(67)33(17-60)81-54)84-51-43(71)36(64)29(63)20-77-51/h21-54,58-74H,6-20H2,1-5H3

InChI Key

WXRWBINXCITVLG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allium cepa	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids

Alternative Parents

Substituents

Cinnamic acid
Hydroxycinnamic acid
Coumaric acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxycinnamic acid (CHEBI:2069 )
Coniferyl alcohol derivatives (C05619 )

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	-1.3	ALOGPS
logP	-4.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	454.67 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	285.37 m³·mol⁻¹	ChemAxon
Polarizability	130.26 Å³	ChemAxon
Number of Rings	10	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

HMDB0035484

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

446834

PDB ID

Not Available

ChEBI ID

2069

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside (NP0048251)

MOL for NP0048251 ((3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)

3D MOL for NP0048251 ((3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)

3D SDF for NP0048251 ((3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)

3D-SDF for NP0048251 ((3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)

PDB for NP0048251 ((3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)

3D PDB for NP0048251 ((3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)

SMILES for NP0048251 ((3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)

INCHI for NP0048251 ((3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)

Structure for NP0048251 ((3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)

3D Structure for NP0048251 ((3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)