NP-MRD: Showing NP-Card for [(2r,3s,4s,5s)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5s,6r)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0247050)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 08:43:25 UTC

Updated at

2022-09-07 08:43:26 UTC

NP-MRD ID

NP0247050

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5s)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5s,6r)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

1-O-Acetyl-6-O-(3-methoxy-4-hydroxy-trans-cinnamoyl)-beta-D-fructofuranosyl 2-O,4-O,6-O-triacetyl-alpha-D-glucopyranoside belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. [(2r,3s,4s,5s)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5s,6r)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Sparganium eurycarpum. Based on a literature review very few articles have been published on 1-O-Acetyl-6-O-(3-methoxy-4-hydroxy-trans-cinnamoyl)-beta-D-fructofuranosyl 2-O,4-O,6-O-triacetyl-alpha-D-glucopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072210432D          

 48 50  0  0  1  0            999 V2000
    0.1943   -8.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299   -8.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -7.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859   -7.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -7.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -6.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570   -5.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -4.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -4.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -4.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432   -3.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -2.8852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3132   -2.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -1.6157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1978   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048   -1.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -2.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -0.2179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7967    0.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    1.1798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4996    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074    1.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594    2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    3.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1135    2.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    2.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    0.7382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2176    0.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -0.0464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7077   -0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -0.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -1.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -2.1006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1937   -1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -2.8852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7484   -3.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -7.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -8.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -8.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -9.4096    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  1  6  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  1  0  0  0
  5 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
    7.9523    1.8693    3.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9647    0.5860    3.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2806   -0.4699    3.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917   -0.2547    2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121   -1.2683    1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.0929    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    0.0302   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240    0.1789   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.3244   -2.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -0.8396   -2.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -0.8333   -3.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -0.1983   -3.3667 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7465   -0.8720   -2.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -0.1327   -2.3347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2677   -0.7172   -3.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -2.0725   -3.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -3.0294   -2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -4.4785   -3.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -2.7967   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -0.3371   -1.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    0.3232   -0.7268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2519   -0.4193   -0.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326    0.2528   -0.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0034    0.9235   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1156    1.6581   -0.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2081    1.0985   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3505    2.0021    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797   -0.1236   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384    1.2852    0.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1295    0.6186    2.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497    0.9391    3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9842    0.2112    4.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8720    1.8372    2.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309    2.0393    0.8267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8691    2.9074   -0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    1.0221    0.5708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7727    0.0938    1.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -0.1624    2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -1.1595    3.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    0.4495    2.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    1.2544   -2.7858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4236    2.2985   -2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    1.1937   -2.8366 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9134    2.1865   -3.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108   -2.5124    2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925   -2.7393    3.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802   -1.7107    3.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557   -1.9570    5.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2998    1.7005    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060    2.2333    3.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    2.5458    3.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062    0.7202    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -1.9480   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    0.9019    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -1.8761   -3.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -0.3023   -4.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -0.1823   -4.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034   -0.3112   -3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -0.2794   -4.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002   -5.0256   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -4.8764   -2.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -4.5449   -4.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    1.1067   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698   -0.5399    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996    0.0693   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    1.4908   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0831    3.0571   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5814    1.8323    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2579    1.7682   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875    2.0308    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786   -0.8448    4.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9685    0.1720    4.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    0.6483    5.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    2.6113    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    3.8528   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    1.4762    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346   -1.8640    3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -0.6600    4.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -1.7853    3.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    1.4620   -3.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    2.6616   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.2883   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    2.9189   -3.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748   -3.3255    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6017   -3.7134    3.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343   -2.8751    5.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 14 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 14 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
  5 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47  3  1  0
 43 12  1  0
 36 21  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  6 53  1  0
  7 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  6
 15 58  1  0
 15 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  6
 23 64  1  1
 24 65  1  0
 24 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  1
 32 71  1  0
 32 72  1  0
 32 73  1  0
 34 74  1  1
 35 75  1  0
 36 76  1  6
 39 77  1  0
 39 78  1  0
 39 79  1  0
 41 80  1  6
 42 81  1  0
 43 82  1  1
 44 83  1  0
 45 84  1  0
 46 85  1  0
 48 86  1  0
M  END


  Mrv1652309072210432D          

 48 50  0  0  1  0            999 V2000
    0.1943   -8.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299   -8.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -7.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859   -7.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -7.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -6.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570   -5.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -4.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -4.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -4.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432   -3.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -2.8852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3132   -2.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -1.6157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1978   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048   -1.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -2.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -0.2179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7967    0.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    1.1798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4996    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074    1.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594    2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    3.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1135    2.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    2.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    0.7382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2176    0.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -0.0464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7077   -0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -0.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -1.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -2.1006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1937   -1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -2.8852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7484   -3.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -7.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -8.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -8.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -9.4096    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  1  6  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  1  0  0  0
  5 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247050

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@](COC(C)=O)(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]3OC(C)=O)[C@@H](O)[C@@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O18/c1-14(31)41-12-22-26(44-16(3)33)25(38)27(45-17(4)34)29(46-22)48-30(13-43-15(2)32)28(39)24(37)21(47-30)11-42-23(36)9-7-18-6-8-19(35)20(10-18)40-5/h6-10,21-22,24-29,35,37-39H,11-13H2,1-5H3/b9-7+/t21-,22-,24-,25+,26-,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
LNGSUXMYIMTPBH-PDUIIKKPSA-N

> <FORMULA>
C30H38O18

> <MOLECULAR_WEIGHT>
686.616

> <EXACT_MASS>
686.205814384

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.89073159262777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5S)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5S,6R)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-0.19167919166666775

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.044332547242849

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.864890747654364

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6866638751893097

> <JCHEM_POLAR_SURFACE_AREA>
249.33999999999997

> <JCHEM_REFRACTIVITY>
153.39190000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5S)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5S,6R)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.363 -16.480   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.989 -15.073   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.521 -14.912   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.147 -13.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.679 -13.344   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.305 -11.937   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.400 -10.691   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.026  -9.284   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.558  -9.123   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.121  -8.038   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.747  -6.632   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.842  -5.386   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.318  -3.921   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.072  -3.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.103  -1.871   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.609  -2.192   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.085  -3.656   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.591  -3.976   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.054  -4.801   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.042  -1.871   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.518  -0.407   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.487   0.738   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.963   2.202   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.933   3.347   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.574   3.027   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.604   4.171   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.111   3.851   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.128   5.636   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.469   2.522   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.945   3.987   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.915   5.132   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.408   4.811   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.391   6.596   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.500   1.378   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.006   1.698   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.024  -0.087   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.054  -1.231   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.561  -0.911   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.037   0.554   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.591  -2.055   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.826  -3.921   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.362  -3.445   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.302  -5.386   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.397  -6.632   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.584 -14.590   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.957 -15.997   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.426 -16.158   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.799 -17.565   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20   41                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   21   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   14   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   12   44                                                  
CONECT   44   43                                                            
CONECT   45    5   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    3   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Value	Source
1-O-Acetyl-6-O-(3-methoxy-4-hydroxy-trans-cinnamoyl)-b-D-fructofuranosyl 2-O,4-O,6-O-triacetyl-a-D-glucopyranoside	Generator
1-O-Acetyl-6-O-(3-methoxy-4-hydroxy-trans-cinnamoyl)-β-D-fructofuranosyl 2-O,4-O,6-O-triacetyl-α-D-glucopyranoside	Generator

Chemical Formula

C₃₀H₃₈O₁₈

Average Mass

686.6160 Da

Monoisotopic Mass

686.20581 Da

IUPAC Name

[(2R,3S,4S,5S)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5S,6R)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@](COC(C)=O)(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]3OC(C)=O)[C@@H](O)[C@@H]2O)=CC=C1O

InChI Identifier

InChI=1S/C30H38O18/c1-14(31)41-12-22-26(44-16(3)33)25(38)27(45-17(4)34)29(46-22)48-30(13-43-15(2)32)28(39)24(37)21(47-30)11-42-23(36)9-7-18-6-8-19(35)20(10-18)40-5/h6-10,21-22,24-29,35,37-39H,11-13H2,1-5H3/b9-7+/t21-,22-,24-,25+,26-,27-,28+,29-,30+/m1/s1

InChI Key

LNGSUXMYIMTPBH-PDUIIKKPSA-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
Sparganium eurycarpum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Disaccharide
Methoxyphenol
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
Styrene
1-hydroxy-2-unsubstituted benzenoid
Ketal
Alkyl aryl ether
Phenol
Fatty acid ester
Monocyclic benzene moiety
Oxane
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Ether
Acetal
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.19	ChemAxon
pKa (Strongest Acidic)	9.86	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	249.34 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	153.39 m³·mol⁻¹	ChemAxon
Polarizability	65.89 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

10232720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21601928

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5s)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5s,6r)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0247050)

MOL for NP0247050 ([(2r,3s,4s,5s)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5s,6r)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0247050 ([(2r,3s,4s,5s)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5s,6r)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0247050 ([(2r,3s,4s,5s)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5s,6r)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0247050 ([(2r,3s,4s,5s)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5s,6r)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0247050 ([(2r,3s,4s,5s)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5s,6r)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0247050 ([(2r,3s,4s,5s)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5s,6r)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0247050 ([(2r,3s,4s,5s)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5s,6r)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0247050 ([(2r,3s,4s,5s)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5s,6r)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0247050 ([(2r,3s,4s,5s)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5s,6r)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0247050 ([(2r,3s,4s,5s)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5s,6r)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxolan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)