NP-MRD: Showing NP-Card for 6'-acetyl-beta-D-glucopyranosyldiderroside (NP0030860)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:06:15 UTC

Updated at

2021-06-29 23:59:06 UTC

NP-MRD ID

NP0030860

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6'-acetyl-beta-D-glucopyranosyldiderroside

Provided By

JEOL Database JEOL Logo

Description

6'-Acetyl-beta-D-glucopyranosyldiderroside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 6'-acetyl-beta-D-glucopyranosyldiderroside is found in Calycophyllum spruceanum. 6'-acetyl-beta-D-glucopyranosyldiderroside was first documented in 2003 (Zuleta, L. M. C., et al.). Based on a literature review very few articles have been published on 6'-Acetyl-beta-D-glucopyranosyldiderroside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100063D          

 65 66  0  0  0  0            999 V2000
   -0.3770    6.1794    2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    4.9285    1.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.9161    2.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    4.0011    3.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    2.6669    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    1.7727    1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    0.5945    0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    0.2180   -0.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4953   -0.6697   -0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -1.9411   -0.4291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6827   -2.5540    0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -3.8387    0.7091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3435   -4.3345    1.3799 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6276   -3.5208    2.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -2.4583    2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -1.6943    3.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -2.1439    1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -4.8059   -0.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7653   -6.0783    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -4.2193   -1.0719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0376   -5.0774   -2.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -2.8055   -1.5789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5972   -2.2622   -2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    1.4329   -0.7221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6087    1.0500   -1.8904 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5459   -0.1357   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    2.1738   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    3.1085   -3.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    4.1933   -3.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    3.0849   -3.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    2.4556    0.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5392    2.0306    0.9684 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1381    3.0950    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    4.1222    1.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    2.8191    3.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    6.9168    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    6.5142    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    6.1005    3.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    1.9113    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.2895    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -1.7946    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -3.7194    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -4.3260    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -5.3587    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -2.3454    4.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -0.8600    3.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -1.2925    3.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -4.9726   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -6.5564   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206   -4.2211   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102   -4.5723   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -2.8430   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -1.3216   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    1.9582   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    0.7691   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -1.0763   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -0.0116   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -0.2422   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    4.9195   -4.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    4.7051   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    3.7681   -3.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    3.4000   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    1.8382    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    1.1051    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    3.5844    3.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 31  5  1  0  0  0  0
 24  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  5  3  1  0  0  0  0
 20 21  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
 13 14  1  0  0  0  0
  2  1  1  0  0  0  0
 22 20  1  0  0  0  0
 31 32  1  0  0  0  0
 14 15  1  0  0  0  0
 24 25  1  0  0  0  0
 20 18  1  0  0  0  0
 25 27  1  0  0  0  0
 15 16  1  0  0  0  0
 27 28  1  0  0  0  0
 18 12  1  0  0  0  0
 28 30  2  0  0  0  0
 15 17  2  0  0  0  0
 25 26  1  0  0  0  0
 31 24  1  0  0  0  0
 28 29  1  0  0  0  0
 12 11  1  0  0  0  0
 32 33  1  0  0  0  0
 11 10  1  0  0  0  0
 33 35  1  0  0  0  0
 10 22  1  0  0  0  0
 33 34  2  0  0  0  0
 22 23  1  0  0  0  0
 10  9  1  0  0  0  0
 23 53  1  0  0  0  0
 22 52  1  6  0  0  0
 12 42  1  1  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 10 41  1  1  0  0  0
 18 48  1  6  0  0  0
 19 49  1  0  0  0  0
 20 50  1  1  0  0  0
 21 51  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 31 62  1  6  0  0  0
 24 54  1  6  0  0  0
  8 40  1  1  0  0  0
  6 39  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 25 55  1  6  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 35 65  1  0  0  0  0
M  END

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
   -0.3770    6.1794    2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    4.9285    1.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.9161    2.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    4.0011    3.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    2.6669    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    1.7727    1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    0.5945    0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    0.2180   -0.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4953   -0.6697   -0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -1.9411   -0.4291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6827   -2.5540    0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -3.8387    0.7091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3435   -4.3345    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   -3.5208    2.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -2.4583    2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -1.6943    3.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -2.1439    1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -4.8059   -0.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7653   -6.0783    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -4.2193   -1.0719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0376   -5.0774   -2.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -2.8055   -1.5789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5972   -2.2622   -2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    1.4329   -0.7221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6087    1.0500   -1.8904 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5459   -0.1357   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    2.1738   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    3.1085   -3.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    4.1933   -3.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    3.0849   -3.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    2.4556    0.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5392    2.0306    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    3.0950    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    4.1222    1.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    2.8191    3.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    6.9168    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    6.5142    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    6.1005    3.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    1.9113    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.2895    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -1.7946    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -3.7194    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -4.3260    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -5.3587    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -2.3454    4.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -0.8600    3.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -1.2925    3.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -4.9726   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -6.5564   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206   -4.2211   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102   -4.5723   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -2.8430   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -1.3216   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    1.9582   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    0.7691   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -1.0763   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -0.0116   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -0.2422   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    4.9195   -4.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    4.7051   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    3.7681   -3.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    3.4000   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    1.8382    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    1.1051    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    3.5844    3.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 31  5  1  0
 24  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  8  9  1  0
 18 19  1  0
  5  3  1  0
 20 21  1  0
  3  2  1  0
  3  4  2  0
 13 14  1  0
  2  1  1  0
 22 20  1  0
 31 32  1  0
 14 15  1  0
 24 25  1  0
 20 18  1  0
 25 27  1  0
 15 16  1  0
 27 28  1  0
 18 12  1  0
 28 30  2  0
 15 17  2  0
 25 26  1  0
 31 24  1  0
 28 29  1  0
 12 11  1  0
 32 33  1  0
 11 10  1  0
 33 35  1  0
 10 22  1  0
 33 34  2  0
 22 23  1  0
 10  9  1  0
 23 53  1  0
 22 52  1  6
 12 42  1  1
 13 43  1  0
 13 44  1  0
 10 41  1  1
 18 48  1  6
 19 49  1  0
 20 50  1  1
 21 51  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 31 62  1  6
 24 54  1  6
  8 40  1  1
  6 39  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 32 63  1  0
 32 64  1  0
 25 55  1  6
 26 56  1  0
 26 57  1  0
 26 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 35 65  1  0
M  END


  Mrv1652306202100063D          

 65 66  0  0  0  0            999 V2000
   -0.3770    6.1794    2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    4.9285    1.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.9161    2.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    4.0011    3.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    2.6669    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    1.7727    1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    0.5945    0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    0.2180   -0.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4953   -0.6697   -0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -1.9411   -0.4291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6827   -2.5540    0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -3.8387    0.7091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3435   -4.3345    1.3799 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6276   -3.5208    2.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -2.4583    2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -1.6943    3.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -2.1439    1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -4.8059   -0.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7653   -6.0783    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -4.2193   -1.0719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0376   -5.0774   -2.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -2.8055   -1.5789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5972   -2.2622   -2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    1.4329   -0.7221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6087    1.0500   -1.8904 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5459   -0.1357   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    2.1738   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    3.1085   -3.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    4.1933   -3.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    3.0849   -3.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    2.4556    0.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5392    2.0306    0.9684 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1381    3.0950    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    4.1222    1.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    2.8191    3.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    6.9168    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    6.5142    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    6.1005    3.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    1.9113    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.2895    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -1.7946    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -3.7194    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -4.3260    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -5.3587    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -2.3454    4.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -0.8600    3.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -1.2925    3.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -4.9726   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -6.5564   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206   -4.2211   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102   -4.5723   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -2.8430   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -1.3216   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    1.9582   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    0.7691   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -1.0763   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -0.0116   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -0.2422   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    4.9195   -4.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    4.7051   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    3.7681   -3.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    3.4000   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    1.8382    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    1.1051    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    3.5844    3.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 31  5  1  0  0  0  0
 24  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  5  3  1  0  0  0  0
 20 21  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
 13 14  1  0  0  0  0
  2  1  1  0  0  0  0
 22 20  1  0  0  0  0
 31 32  1  0  0  0  0
 14 15  1  0  0  0  0
 24 25  1  0  0  0  0
 20 18  1  0  0  0  0
 25 27  1  0  0  0  0
 15 16  1  0  0  0  0
 27 28  1  0  0  0  0
 18 12  1  0  0  0  0
 28 30  2  0  0  0  0
 15 17  2  0  0  0  0
 25 26  1  0  0  0  0
 31 24  1  0  0  0  0
 28 29  1  0  0  0  0
 12 11  1  0  0  0  0
 32 33  1  0  0  0  0
 11 10  1  0  0  0  0
 33 35  1  0  0  0  0
 10 22  1  0  0  0  0
 33 34  2  0  0  0  0
 22 23  1  0  0  0  0
 10  9  1  0  0  0  0
 23 53  1  0  0  0  0
 22 52  1  6  0  0  0
 12 42  1  1  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 10 41  1  1  0  0  0
 18 48  1  6  0  0  0
 19 49  1  0  0  0  0
 20 50  1  1  0  0  0
 21 51  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 31 62  1  6  0  0  0
 24 54  1  6  0  0  0
  8 40  1  1  0  0  0
  6 39  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 25 55  1  6  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])C(=C([H])O[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O14/c1-8(33-10(3)23)15-11(5-14(24)25)12(19(29)30-4)6-32-20(15)35-21-18(28)17(27)16(26)13(34-21)7-31-9(2)22/h6,8,11,13,15-18,20-21,26-28H,5,7H2,1-4H3,(H,24,25)/t8-,11+,13+,15+,16+,17-,18+,20-,21-/m0/s1

> <INCHI_KEY>
FWVFWBXGZOLBJL-IDIYKQBDSA-N

> <FORMULA>
C21H30O14

> <MOLECULAR_WEIGHT>
506.457

> <EXACT_MASS>
506.163555646

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.02624853099909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,3S,4S)-3-[(1S)-1-(acetyloxy)ethyl]-2-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-1.5486892463333333

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.208622369471954

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8290839554584672

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490871947335295

> <JCHEM_POLAR_SURFACE_AREA>
204.57999999999998

> <JCHEM_REFRACTIVITY>
109.0906

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4S)-3-[(1S)-1-(acetyloxy)ethyl]-2-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
   -0.3770    6.1794    2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    4.9285    1.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.9161    2.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    4.0011    3.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    2.6669    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    1.7727    1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    0.5945    0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    0.2180   -0.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4953   -0.6697   -0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -1.9411   -0.4291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6827   -2.5540    0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -3.8387    0.7091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3435   -4.3345    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   -3.5208    2.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -2.4583    2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -1.6943    3.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -2.1439    1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -4.8059   -0.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7653   -6.0783    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -4.2193   -1.0719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0376   -5.0774   -2.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -2.8055   -1.5789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5972   -2.2622   -2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    1.4329   -0.7221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6087    1.0500   -1.8904 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5459   -0.1357   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    2.1738   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    3.1085   -3.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    4.1933   -3.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    3.0849   -3.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    2.4556    0.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5392    2.0306    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    3.0950    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    4.1222    1.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    2.8191    3.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    6.9168    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    6.5142    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    6.1005    3.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    1.9113    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.2895    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -1.7946    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -3.7194    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -4.3260    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -5.3587    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -2.3454    4.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -0.8600    3.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -1.2925    3.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -4.9726   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -6.5564   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206   -4.2211   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102   -4.5723   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -2.8430   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -1.3216   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    1.9582   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    0.7691   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -1.0763   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -0.0116   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -0.2422   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    4.9195   -4.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    4.7051   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    3.7681   -3.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    3.4000   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    1.8382    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    1.1051    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    3.5844    3.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 31  5  1  0
 24  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  8  9  1  0
 18 19  1  0
  5  3  1  0
 20 21  1  0
  3  2  1  0
  3  4  2  0
 13 14  1  0
  2  1  1  0
 22 20  1  0
 31 32  1  0
 14 15  1  0
 24 25  1  0
 20 18  1  0
 25 27  1  0
 15 16  1  0
 27 28  1  0
 18 12  1  0
 28 30  2  0
 15 17  2  0
 25 26  1  0
 31 24  1  0
 28 29  1  0
 12 11  1  0
 32 33  1  0
 11 10  1  0
 33 35  1  0
 10 22  1  0
 33 34  2  0
 22 23  1  0
 10  9  1  0
 23 53  1  0
 22 52  1  6
 12 42  1  1
 13 43  1  0
 13 44  1  0
 10 41  1  1
 18 48  1  6
 19 49  1  0
 20 50  1  1
 21 51  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 31 62  1  6
 24 54  1  6
  8 40  1  1
  6 39  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 32 63  1  0
 32 64  1  0
 25 55  1  6
 26 56  1  0
 26 57  1  0
 26 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 35 65  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.377   6.179   2.189  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.354   4.928   1.501  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.957   3.916   2.167  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.505   4.001   3.255  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.865   2.667   1.369  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.843   1.773   1.575  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.008   0.595   0.904  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.961   0.218  -0.003  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.495  -0.670  -0.991  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.838  -1.941  -0.429  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.683  -2.554   0.129  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.945  -3.839   0.709  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.344  -4.335   1.380  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.628  -3.521   2.541  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.458  -2.458   2.361  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.585  -1.694   3.644  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.021  -2.144   1.322  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.429  -4.806  -0.378  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.765  -6.078   0.177  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.663  -4.219  -1.072  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.038  -5.077  -2.161  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.385  -2.805  -1.579  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.597  -2.262  -2.123  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.341   1.433  -0.722  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.609   1.050  -1.890  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.546  -0.136  -1.654  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.440   2.174  -2.259  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.876   3.108  -3.073  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.866   4.193  -3.366  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.272   3.085  -3.493  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.209   2.456   0.323  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.539   2.031   0.968  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.138   3.095   1.845  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.676   4.122   1.469  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.007   2.819   3.156  0.00  0.00           O+0
HETATM   36  H   UNK     0       0.140   6.917   1.569  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.408   6.514   2.341  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.151   6.101   3.145  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.652   1.911   2.286  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.182  -0.290   0.577  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.609  -1.795   0.338  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.709  -3.719   1.490  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.191  -4.326   0.684  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.223  -5.359   1.747  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.981  -2.345   4.427  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.278  -0.860   3.502  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.610  -1.293   3.932  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.639  -4.973  -1.121  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.229  -6.556  -0.542  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.521  -4.221  -0.388  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.710  -4.572  -2.663  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.665  -2.843  -2.406  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.402  -1.322  -2.311  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.178   1.958  -1.211  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.005   0.769  -2.758  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.999  -1.076  -1.554  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.171  -0.012  -0.768  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.233  -0.242  -2.501  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.416   4.920  -4.049  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.138   4.705  -2.440  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.751   3.768  -3.847  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.372   3.400  -0.211  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.304   1.838   0.211  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.433   1.105   1.546  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.416   3.584   3.613  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   31    6    3                                                  
CONECT    6    7    5   39                                                  
CONECT    7    8    6                                                       
CONECT    8   24    7    9   40                                             
CONECT    9    8   10                                                       
CONECT   10   11   22    9   41                                             
CONECT   11   12   10                                                       
CONECT   12   13   18   11   42                                             
CONECT   13   12   14   43   44                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   45   46   47                                             
CONECT   17   15                                                            
CONECT   18   19   20   12   48                                             
CONECT   19   18   49                                                       
CONECT   20   21   22   18   50                                             
CONECT   21   20   51                                                       
CONECT   22   20   10   23   52                                             
CONECT   23   22   53                                                       
CONECT   24    8   25   31   54                                             
CONECT   25   24   27   26   55                                             
CONECT   26   25   56   57   58                                             
CONECT   27   25   28                                                       
CONECT   28   27   30   29                                                  
CONECT   29   28   59   60   61                                             
CONECT   30   28                                                            
CONECT   31    5   32   24   62                                             
CONECT   32   31   33   63   64                                             
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   65                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41   10                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   32                                                            
CONECT   65   35                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

RDKit          3D

65 66  0  0  0  0  0  0  0  0999 V2000
   -0.3770    6.1794    2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    4.9285    1.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.9161    2.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    4.0011    3.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    2.6669    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    1.7727    1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    0.5945    0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    0.2180   -0.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4953   -0.6697   -0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -1.9411   -0.4291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6827   -2.5540    0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -3.8387    0.7091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3435   -4.3345    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   -3.5208    2.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -2.4583    2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -1.6943    3.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -2.1439    1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -4.8059   -0.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7653   -6.0783    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -4.2193   -1.0719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0376   -5.0774   -2.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -2.8055   -1.5789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5972   -2.2622   -2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    1.4329   -0.7221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6087    1.0500   -1.8904 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5459   -0.1357   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    2.1738   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    3.1085   -3.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    4.1933   -3.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    3.0849   -3.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    2.4556    0.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5392    2.0306    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    3.0950    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    4.1222    1.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    2.8191    3.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    6.9168    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    6.5142    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    6.1005    3.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    1.9113    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.2895    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -1.7946    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -3.7194    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -4.3260    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -5.3587    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -2.3454    4.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -0.8600    3.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -1.2925    3.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -4.9726   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -6.5564   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206   -4.2211   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102   -4.5723   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -2.8430   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -1.3216   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    1.9582   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    0.7691   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -1.0763   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -0.0116   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -0.2422   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    4.9195   -4.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    4.7051   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    3.7681   -3.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    3.4000   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    1.8382    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    1.1051    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    3.5844    3.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 31  5  1  0
 24  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  8  9  1  0
 18 19  1  0
  5  3  1  0
 20 21  1  0
  3  2  1  0
  3  4  2  0
 13 14  1  0
  2  1  1  0
 22 20  1  0
 31 32  1  0
 14 15  1  0
 24 25  1  0
 20 18  1  0
 25 27  1  0
 15 16  1  0
 27 28  1  0
 18 12  1  0
 28 30  2  0
 15 17  2  0
 25 26  1  0
 31 24  1  0
 28 29  1  0
 12 11  1  0
 32 33  1  0
 11 10  1  0
 33 35  1  0
 10 22  1  0
 33 34  2  0
 22 23  1  0
 10  9  1  0
 23 53  1  0
 22 52  1  6
 12 42  1  1
 13 43  1  0
 13 44  1  0
 10 41  1  1
 18 48  1  6
 19 49  1  0
 20 50  1  1
 21 51  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 31 62  1  6
 24 54  1  6
  8 40  1  1
  6 39  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 32 63  1  0
 32 64  1  0
 25 55  1  6
 26 56  1  0
 26 57  1  0
 26 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 35 65  1  0
M  END

View in JSmol

Synonyms

Value	Source
6'-Acetyl-b-D-glucopyranosyldiderroside	Generator
6'-Acetyl-β-D-glucopyranosyldiderroside	Generator

Chemical Formula

C₂₁H₃₀O₁₄

Average Mass

506.4570 Da

Monoisotopic Mass

506.16356 Da

IUPAC Name

2-[(2S,3S,4S)-3-[(1S)-1-(acetyloxy)ethyl]-2-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetic acid

Traditional Name

[(2S,3S,4S)-3-[(1S)-1-(acetyloxy)ethyl]-2-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@]1([H])C(=C([H])O[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C21H30O14/c1-8(33-10(3)23)15-11(5-14(24)25)12(19(29)30-4)6-32-20(15)35-21-18(28)17(27)16(26)13(34-21)7-31-9(2)22/h6,8,11,13,15-18,20-21,26-28H,5,7H2,1-4H3,(H,24,25)/t8-,11+,13+,15+,16+,17-,18+,20-,21-/m0/s1

InChI Key

FWVFWBXGZOLBJL-IDIYKQBDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Calycophyllum spruceanum	JEOL database	Zuleta, L. M. C., et al, Phytochemistry 64, 549 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Tetracarboxylic acid or derivatives
Glycosyl compound
Secoiridoid-skeleton
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Enoate ester
Methyl ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Carboxylic acid
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.67	ALOGPS
logP	-1.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	204.58 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	109.09 m³·mol⁻¹	ChemAxon
Polarizability	48.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

28944703

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101756907

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zuleta, L. M. C., et al. (2003). Zuleta, L. M. C., et al, Phytochemistry 64, 549 (2003). Phytochem..

Showing NP-Card for 6'-acetyl-beta-D-glucopyranosyldiderroside (NP0030860)

MOL for NP0030860 (6'-acetyl-beta-D-glucopyranosyldiderroside)

3D MOL for NP0030860 (6'-acetyl-beta-D-glucopyranosyldiderroside)

3D SDF for NP0030860 (6'-acetyl-beta-D-glucopyranosyldiderroside)

3D-SDF for NP0030860 (6'-acetyl-beta-D-glucopyranosyldiderroside)

PDB for NP0030860 (6'-acetyl-beta-D-glucopyranosyldiderroside)

3D PDB for NP0030860 (6'-acetyl-beta-D-glucopyranosyldiderroside)

SMILES for NP0030860 (6'-acetyl-beta-D-glucopyranosyldiderroside)

INCHI for NP0030860 (6'-acetyl-beta-D-glucopyranosyldiderroside)

Structure for NP0030860 (6'-acetyl-beta-D-glucopyranosyldiderroside)

3D Structure for NP0030860 (6'-acetyl-beta-D-glucopyranosyldiderroside)