NP-MRD: Showing NP-Card for Hymenoside L (NP0024232)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 16:40:06 UTC

Updated at

2021-06-29 23:48:25 UTC

NP-MRD ID

NP0024232

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hymenoside L

Provided By

JEOL Database JEOL Logo

Description

Hymenoside L is found in Hymenophyllum barbatum. Hymenoside L was first documented in 2002 (Toyota, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118403D          

 56 57  0  0  0  0            999 V2000
    1.2819    1.0921   -2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    1.3285   -2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    2.6949   -1.8164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2861    2.6726   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    2.7432   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    2.6783    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    2.5413    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688    2.4624    2.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    2.4721    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    2.3251    3.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    2.5339    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    0.4294   -2.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -0.9571   -2.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5619   -1.6514   -1.0532 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4725   -1.0731   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -1.6888    1.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6310   -1.0794    1.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -1.4343    1.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4209   -0.5319    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -1.0633   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -0.3991   -2.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9521    0.9842   -2.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    0.9294    0.6362 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6610    1.5392    0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.5093    1.8313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6409   -2.1501    3.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682   -2.1197    1.0442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1189   -1.8826    1.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -1.5301   -0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9358   -2.2273   -1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    3.1249   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    3.3460   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    2.8368   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    2.7303    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081    2.4864    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    2.3320    3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    2.4669    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -1.0622   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -1.4153   -3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -2.7092   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -2.7588    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104   -1.3049    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -2.4984    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -2.1476   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -0.5200   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.8670   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    1.0328   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    1.0612    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    1.4615    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    1.5618   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -0.4494    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -1.7533    3.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -3.2112    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -2.0684    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -0.4827   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -2.2271   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  3  4  1  0  0  0  0
  2 12  1  0  0  0  0
 25 16  1  0  0  0  0
 25 27  1  0  0  0  0
 29 27  1  0  0  0  0
 29 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 29 30  1  0  0  0  0
 27 28  1  0  0  0  0
 25 26  1  0  0  0  0
 13 12  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  1  0  0  0  0
  2  1  2  0  0  0  0
 18 19  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  2  0  0  0  0
  7  9  2  0  0  0  0
 20 21  1  0  0  0  0
  4  5  1  0  0  0  0
 21 22  1  0  0  0  0
  9 11  1  0  0  0  0
 19 23  1  0  0  0  0
 11  4  2  0  0  0  0
 23 24  1  0  0  0  0
 16 17  1  0  0  0  0
 14 13  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
 11 37  1  0  0  0  0
 10 36  1  0  0  0  0
  8 35  1  0  0  0  0
 28 54  1  0  0  0  0
 16 41  1  6  0  0  0
 29 55  1  1  0  0  0
 30 56  1  0  0  0  0
 27 53  1  6  0  0  0
 25 51  1  1  0  0  0
 26 52  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  6  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
    1.2819    1.0921   -2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    1.3285   -2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    2.6949   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    2.6726   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    2.7432   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    2.6783    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    2.5413    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688    2.4624    2.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    2.4721    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    2.3251    3.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    2.5339    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    0.4294   -2.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -0.9571   -2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -1.6514   -1.0532 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4725   -1.0731   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -1.6888    1.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6310   -1.0794    1.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -1.4343    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -0.5319    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -1.0633   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -0.3991   -2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    0.9842   -2.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    0.9294    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    1.5392    0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.5093    1.8313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6409   -2.1501    3.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682   -2.1197    1.0442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1189   -1.8826    1.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -1.5301   -0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9358   -2.2273   -1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    3.1249   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    3.3460   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    2.8368   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    2.7303    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081    2.4864    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    2.3320    3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    2.4669    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -1.0622   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -1.4153   -3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -2.7092   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -2.7588    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104   -1.3049    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -2.4984    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -2.1476   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -0.5200   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.8670   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    1.0328   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    1.0612    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    1.4615    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    1.5618   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -0.4494    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -1.7533    3.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -3.2112    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -2.0684    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -0.4827   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -2.2271   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  5  6  2  0
  7  8  1  0
  3  4  1  0
  2 12  1  0
 25 16  1  0
 25 27  1  0
 29 27  1  0
 29 14  1  0
 14 15  1  0
 15 16  1  0
 29 30  1  0
 27 28  1  0
 25 26  1  0
 13 12  1  0
  6  7  1  0
 17 18  1  0
  2  1  2  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
  7  9  2  0
 20 21  1  0
  4  5  1  0
 21 22  1  0
  9 11  1  0
 19 23  1  0
 11  4  2  0
 23 24  1  0
 16 17  1  0
 14 13  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
 11 37  1  0
 10 36  1  0
  8 35  1  0
 28 54  1  0
 16 41  1  6
 29 55  1  1
 30 56  1  0
 27 53  1  6
 25 51  1  1
 26 52  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  6
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
M  END


  Mrv1652306192118403D          

 56 57  0  0  0  0            999 V2000
    1.2819    1.0921   -2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    1.3285   -2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    2.6949   -1.8164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2861    2.6726   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    2.7432   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    2.6783    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    2.5413    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688    2.4624    2.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    2.4721    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    2.3251    3.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    2.5339    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    0.4294   -2.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -0.9571   -2.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5619   -1.6514   -1.0532 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4725   -1.0731   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -1.6888    1.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6310   -1.0794    1.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -1.4343    1.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4209   -0.5319    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -1.0633   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -0.3991   -2.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9521    0.9842   -2.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    0.9294    0.6362 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6610    1.5392    0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.5093    1.8313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6409   -2.1501    3.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682   -2.1197    1.0442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1189   -1.8826    1.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -1.5301   -0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9358   -2.2273   -1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    3.1249   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    3.3460   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    2.8368   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    2.7303    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081    2.4864    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    2.3320    3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    2.4669    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -1.0622   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -1.4153   -3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -2.7092   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -2.7588    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104   -1.3049    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -2.4984    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -2.1476   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -0.5200   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.8670   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    1.0328   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    1.0612    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    1.4615    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    1.5618   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -0.4494    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -1.7533    3.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -3.2112    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -2.0684    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -0.4827   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -2.2271   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  3  4  1  0  0  0  0
  2 12  1  0  0  0  0
 25 16  1  0  0  0  0
 25 27  1  0  0  0  0
 29 27  1  0  0  0  0
 29 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 29 30  1  0  0  0  0
 27 28  1  0  0  0  0
 25 26  1  0  0  0  0
 13 12  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  1  0  0  0  0
  2  1  2  0  0  0  0
 18 19  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  2  0  0  0  0
  7  9  2  0  0  0  0
 20 21  1  0  0  0  0
  4  5  1  0  0  0  0
 21 22  1  0  0  0  0
  9 11  1  0  0  0  0
 19 23  1  0  0  0  0
 11  4  2  0  0  0  0
 23 24  1  0  0  0  0
 16 17  1  0  0  0  0
 14 13  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
 11 37  1  0  0  0  0
 10 36  1  0  0  0  0
  8 35  1  0  0  0  0
 28 54  1  0  0  0  0
 16 41  1  6  0  0  0
 29 55  1  1  0  0  0
 30 56  1  0  0  0  0
 27 53  1  6  0  0  0
 25 51  1  1  0  0  0
 26 52  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  6  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(=C(/[H])C([H])([H])O[H])\C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O11/c20-4-3-11(7-21)8-29-19-18(27)17(26)16(25)14(30-19)9-28-15(24)6-10-1-2-12(22)13(23)5-10/h1-3,5,14,16-23,25-27H,4,6-9H2/b11-3+/t14-,16-,17+,18-,19-/m1/s1

> <INCHI_KEY>
SPEAUKMMJNSLEL-APLWNEEKSA-N

> <FORMULA>
C19H26O11

> <MOLECULAR_WEIGHT>
430.406

> <EXACT_MASS>
430.147511657

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.23622308646897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-1.8213743513333331

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.093828478832732

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.266607174860924

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5330740485992314

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
101.17740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl (3,4-dihydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
    1.2819    1.0921   -2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    1.3285   -2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    2.6949   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    2.6726   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    2.7432   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    2.6783    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    2.5413    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688    2.4624    2.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    2.4721    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    2.3251    3.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    2.5339    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    0.4294   -2.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -0.9571   -2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -1.6514   -1.0532 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4725   -1.0731   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -1.6888    1.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6310   -1.0794    1.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -1.4343    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -0.5319    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -1.0633   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -0.3991   -2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    0.9842   -2.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    0.9294    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    1.5392    0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.5093    1.8313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6409   -2.1501    3.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682   -2.1197    1.0442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1189   -1.8826    1.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -1.5301   -0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9358   -2.2273   -1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    3.1249   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    3.3460   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    2.8368   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    2.7303    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081    2.4864    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    2.3320    3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    2.4669    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -1.0622   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -1.4153   -3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -2.7092   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -2.7588    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104   -1.3049    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -2.4984    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -2.1476   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -0.5200   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.8670   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    1.0328   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    1.0612    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    1.4615    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    1.5618   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -0.4494    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -1.7533    3.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -3.2112    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -2.0684    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -0.4827   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -2.2271   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  5  6  2  0
  7  8  1  0
  3  4  1  0
  2 12  1  0
 25 16  1  0
 25 27  1  0
 29 27  1  0
 29 14  1  0
 14 15  1  0
 15 16  1  0
 29 30  1  0
 27 28  1  0
 25 26  1  0
 13 12  1  0
  6  7  1  0
 17 18  1  0
  2  1  2  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
  7  9  2  0
 20 21  1  0
  4  5  1  0
 21 22  1  0
  9 11  1  0
 19 23  1  0
 11  4  2  0
 23 24  1  0
 16 17  1  0
 14 13  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
 11 37  1  0
 10 36  1  0
  8 35  1  0
 28 54  1  0
 16 41  1  6
 29 55  1  1
 30 56  1  0
 27 53  1  6
 25 51  1  1
 26 52  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  6
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0       1.282   1.092  -2.470  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.107   1.329  -2.212  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.406   2.695  -1.816  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.286   2.673  -0.588  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.685   2.743  -0.709  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.505   2.678   0.422  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.922   2.541   1.675  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.669   2.462   2.817  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.538   2.472   1.802  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.975   2.325   3.037  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.715   2.534   0.686  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.913   0.429  -2.284  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.551  -0.957  -2.426  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.562  -1.651  -1.053  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.473  -1.073  -0.242  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.592  -1.689   1.036  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.631  -1.079   1.810  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.944  -1.434   1.379  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.421  -0.532   0.266  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.799  -1.063  -0.919  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.256  -0.399  -2.183  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.952   0.984  -2.204  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.435   0.929   0.636  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.661   1.539   0.260  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.714  -1.509   1.831  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.641  -2.150   3.116  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.868  -2.120   1.044  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.119  -1.883   1.712  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.932  -1.530  -0.366  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.936  -2.227  -1.111  0.00  0.00           O+0
HETATM   31  H   UNK     0      -0.936   3.125  -2.674  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.455   3.346  -1.623  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.146   2.837  -1.690  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.583   2.730   0.302  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.608   2.486   2.565  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.734   2.332   3.653  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.362   2.467   0.815  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.431  -1.062  -2.901  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.287  -1.415  -3.094  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.321  -2.709  -1.223  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.814  -2.759   0.926  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.610  -1.305   2.240  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.990  -2.498   1.117  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.766  -2.148  -1.019  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.338  -0.520  -2.293  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.775  -0.867  -3.048  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.975   1.033  -2.319  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.346   1.061   1.719  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.598   1.462   0.173  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.638   1.562  -0.721  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.910  -0.449   2.024  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.144  -1.753   3.546  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.766  -3.211   0.997  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.938  -2.068   2.656  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.247  -0.483  -0.297  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.725  -2.227  -0.531  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   12    1    3                                                  
CONECT    3    4    2   31   32                                             
CONECT    4    3    5   11                                                  
CONECT    5    6    4   33                                                  
CONECT    6    5    7   34                                                  
CONECT    7    8    6    9                                                  
CONECT    8    7   35                                                       
CONECT    9   10    7   11                                                  
CONECT   10    9   36                                                       
CONECT   11    9    4   37                                                  
CONECT   12    2   13                                                       
CONECT   13   12   14   38   39                                             
CONECT   14   29   15   13   40                                             
CONECT   15   14   16                                                       
CONECT   16   25   15   17   41                                             
CONECT   17   18   16                                                       
CONECT   18   17   19   42   43                                             
CONECT   19   18   20   23                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22   45   46                                             
CONECT   22   21   47                                                       
CONECT   23   19   24   48   49                                             
CONECT   24   23   50                                                       
CONECT   25   16   27   26   51                                             
CONECT   26   25   52                                                       
CONECT   27   25   29   28   53                                             
CONECT   28   27   54                                                       
CONECT   29   27   14   30   55                                             
CONECT   30   29   56                                                       
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    8                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   16                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

RDKit          3D

56 57  0  0  0  0  0  0  0  0999 V2000
    1.2819    1.0921   -2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    1.3285   -2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    2.6949   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    2.6726   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    2.7432   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    2.6783    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    2.5413    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688    2.4624    2.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    2.4721    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    2.3251    3.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    2.5339    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    0.4294   -2.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -0.9571   -2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -1.6514   -1.0532 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4725   -1.0731   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -1.6888    1.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6310   -1.0794    1.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -1.4343    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -0.5319    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -1.0633   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -0.3991   -2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    0.9842   -2.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    0.9294    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    1.5392    0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.5093    1.8313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6409   -2.1501    3.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682   -2.1197    1.0442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1189   -1.8826    1.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -1.5301   -0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9358   -2.2273   -1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    3.1249   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    3.3460   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    2.8368   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    2.7303    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081    2.4864    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    2.3320    3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    2.4669    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -1.0622   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -1.4153   -3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -2.7092   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -2.7588    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104   -1.3049    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -2.4984    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -2.1476   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -0.5200   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.8670   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    1.0328   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    1.0612    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    1.4615    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    1.5618   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -0.4494    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -1.7533    3.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -3.2112    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -2.0684    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -0.4827   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -2.2271   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  5  6  2  0
  7  8  1  0
  3  4  1  0
  2 12  1  0
 25 16  1  0
 25 27  1  0
 29 27  1  0
 29 14  1  0
 14 15  1  0
 15 16  1  0
 29 30  1  0
 27 28  1  0
 25 26  1  0
 13 12  1  0
  6  7  1  0
 17 18  1  0
  2  1  2  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
  7  9  2  0
 20 21  1  0
  4  5  1  0
 21 22  1  0
  9 11  1  0
 19 23  1  0
 11  4  2  0
 23 24  1  0
 16 17  1  0
 14 13  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
 11 37  1  0
 10 36  1  0
  8 35  1  0
 28 54  1  0
 16 41  1  6
 29 55  1  1
 30 56  1  0
 27 53  1  6
 25 51  1  1
 26 52  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  6
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₁₁

Average Mass

430.4060 Da

Monoisotopic Mass

430.14751 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate

Traditional Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl (3,4-dihydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(=C(/[H])C([H])([H])O[H])\C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C19H26O11/c20-4-3-11(7-21)8-29-19-18(27)17(26)16(25)14(30-19)9-28-15(24)6-10-1-2-12(22)13(23)5-10/h1-3,5,14,16-23,25-27H,4,6-9H2/b11-3+/t14-,16-,17+,18-,19-/m1/s1

InChI Key

SPEAUKMMJNSLEL-APLWNEEKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hymenophyllum barbatum	JEOL database	Toyota, M., et al, Chem. Pharm. Bull. 50, 508 (2002)

Chemical Taxonomy

Classification

Not classified

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	-0.78	ALOGPS
logP	-1.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	101.18 m³·mol⁻¹	ChemAxon
Polarizability	40.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Toyota, M., et al. (2002). Toyota, M., et al, Chem. Pharm. Bull. 50, 508 (2002). Chem. Pharm. Bull..

Showing NP-Card for Hymenoside L (NP0024232)

MOL for NP0024232 (Hymenoside L)

3D MOL for NP0024232 (Hymenoside L)

3D SDF for NP0024232 (Hymenoside L)

3D-SDF for NP0024232 (Hymenoside L)

PDB for NP0024232 (Hymenoside L)

3D PDB for NP0024232 (Hymenoside L)

SMILES for NP0024232 (Hymenoside L)

INCHI for NP0024232 (Hymenoside L)

Structure for NP0024232 (Hymenoside L)

3D Structure for NP0024232 (Hymenoside L)