NP-MRD: Showing NP-Card for sarmenoside VI (NP0041548)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 23:26:06 UTC

Updated at

2021-06-30 00:16:08 UTC

NP-MRD ID

NP0041548

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sarmenoside VI

Provided By

JEOL Database JEOL Logo

Description

sarmenoside VI is found in Sedum sarmentosum (Crassulaseae). sarmenoside VI was first documented in 2012 (Morikawa, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101263D          

 77 81  0  0  0  0            999 V2000
   -3.6679   -4.0356    2.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -3.0472    3.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -1.7660    3.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -1.3348    2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    0.0170    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.4416    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -0.4024    0.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.1614   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -1.0556   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -2.0940    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.8590   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -1.6579   -1.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -3.0325   -1.9993 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2534   -3.8000   -0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -3.8043   -0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7158   -4.6103    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -4.3946   -1.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9187   -4.2949   -1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -3.6547   -2.8022 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0705   -4.3357   -3.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -3.6051   -3.1670 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4173   -4.9428   -3.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    0.2575   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    1.1429   -2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    2.2030   -3.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    0.9313   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    1.8439   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    2.8326   -1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    1.5084    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    2.3074    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    2.3303   -0.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7091    1.3862   -1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    1.4204   -2.7884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3013    0.3035   -3.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3003    0.1466   -4.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105    2.7970   -3.4653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5184    2.8579   -4.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826    3.8643   -2.4378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8755    5.1683   -3.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    3.7850   -1.1858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6765    4.6467   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    0.9252    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    0.5025    4.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -0.8320    4.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552   -1.2225    5.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -4.9978    2.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763   -4.1226    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -3.8295    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -2.0303    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -2.5876    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -3.1631   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422   -2.7777   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -4.6236    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473   -4.1842    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -5.6430    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -5.4614   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -4.4814   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -2.6428   -2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -4.9950   -4.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -2.9976   -4.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -5.3632   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    0.4393   -3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    2.7619   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    2.0385   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584    1.2226   -2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -0.6511   -3.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    0.4990   -4.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    1.0475   -5.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079    3.0052   -3.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6840    3.8096   -4.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406    3.7653   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345    5.3372   -3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    4.1952   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563    5.5021   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    1.9718    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287    1.2070    4.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -2.1811    5.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0  0  0  0
  2  1  1  0  0  0  0
 26  8  2  0  0  0  0
 27 28  2  0  0  0  0
  8  9  1  0  0  0  0
 29 30  1  0  0  0  0
 26 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 23  2  0  0  0  0
  6  5  1  0  0  0  0
 23 11  1  0  0  0  0
  5  4  1  0  0  0  0
 31 40  1  0  0  0  0
 40 38  1  0  0  0  0
 38 36  1  0  0  0  0
 36 33  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4  3  2  0  0  0  0
 34 35  1  0  0  0  0
  9 10  1  0  0  0  0
  3 44  1  0  0  0  0
 26 27  1  0  0  0  0
 44 43  2  0  0  0  0
  8  7  1  0  0  0  0
 43 42  1  0  0  0  0
 42  5  2  0  0  0  0
  7  6  1  0  0  0  0
 44 45  1  0  0  0  0
  6 29  2  0  0  0  0
  3  2  1  0  0  0  0
 21 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 21  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 33 34  1  0  0  0  0
 31 30  1  0  0  0  0
 21 22  1  0  0  0  0
 23 62  1  0  0  0  0
 25 63  1  0  0  0  0
  4 49  1  0  0  0  0
 43 76  1  0  0  0  0
 42 75  1  0  0  0  0
 45 77  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 31 64  1  1  0  0  0
 36 69  1  6  0  0  0
 37 70  1  0  0  0  0
 38 71  1  1  0  0  0
 39 72  1  0  0  0  0
 40 73  1  6  0  0  0
 41 74  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 33 65  1  1  0  0  0
 35 68  1  0  0  0  0
 10 50  1  0  0  0  0
 22 61  1  0  0  0  0
 21 60  1  6  0  0  0
 15 52  1  1  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 13 51  1  6  0  0  0
 17 56  1  6  0  0  0
 18 57  1  0  0  0  0
 19 58  1  1  0  0  0
 20 59  1  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -3.6679   -4.0356    2.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -3.0472    3.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -1.7660    3.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -1.3348    2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    0.0170    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.4416    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -0.4024    0.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.1614   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -1.0556   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -2.0940    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.8590   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -1.6579   -1.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -3.0325   -1.9993 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2534   -3.8000   -0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -3.8043   -0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7158   -4.6103    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -4.3946   -1.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9187   -4.2949   -1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -3.6547   -2.8022 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0705   -4.3357   -3.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -3.6051   -3.1670 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4173   -4.9428   -3.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    0.2575   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    1.1429   -2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    2.2030   -3.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    0.9313   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    1.8439   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    2.8326   -1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    1.5084    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    2.3074    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    2.3303   -0.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7091    1.3862   -1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    1.4204   -2.7884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3013    0.3035   -3.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    0.1466   -4.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105    2.7970   -3.4653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5184    2.8579   -4.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826    3.8643   -2.4378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8755    5.1683   -3.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    3.7850   -1.1858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6765    4.6467   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    0.9252    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    0.5025    4.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -0.8320    4.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552   -1.2225    5.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -4.9978    2.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763   -4.1226    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -3.8295    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -2.0303    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -2.5876    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -3.1631   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422   -2.7777   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -4.6236    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473   -4.1842    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -5.6430    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -5.4614   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -4.4814   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -2.6428   -2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -4.9950   -4.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -2.9976   -4.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -5.3632   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    0.4393   -3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    2.7619   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    2.0385   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584    1.2226   -2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -0.6511   -3.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    0.4990   -4.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    1.0475   -5.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079    3.0052   -3.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6840    3.8096   -4.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406    3.7653   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345    5.3372   -3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    4.1952   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563    5.5021   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    1.9718    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287    1.2070    4.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -2.1811    5.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0
  2  1  1  0
 26  8  2  0
 27 28  2  0
  8  9  1  0
 29 30  1  0
 26 24  1  0
 24 25  1  0
 24 23  2  0
  6  5  1  0
 23 11  1  0
  5  4  1  0
 31 40  1  0
 40 38  1  0
 38 36  1  0
 36 33  1  0
 33 32  1  0
 32 31  1  0
 36 37  1  0
 38 39  1  0
 40 41  1  0
  9 11  2  0
 11 12  1  0
  4  3  2  0
 34 35  1  0
  9 10  1  0
  3 44  1  0
 26 27  1  0
 44 43  2  0
  8  7  1  0
 43 42  1  0
 42  5  2  0
  7  6  1  0
 44 45  1  0
  6 29  2  0
  3  2  1  0
 21 19  1  0
 19 17  1  0
 17 15  1  0
 15 14  1  0
 14 13  1  0
 13 21  1  0
 13 12  1  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
 33 34  1  0
 31 30  1  0
 21 22  1  0
 23 62  1  0
 25 63  1  0
  4 49  1  0
 43 76  1  0
 42 75  1  0
 45 77  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 31 64  1  1
 36 69  1  6
 37 70  1  0
 38 71  1  1
 39 72  1  0
 40 73  1  6
 41 74  1  0
 34 66  1  0
 34 67  1  0
 33 65  1  1
 35 68  1  0
 10 50  1  0
 22 61  1  0
 21 60  1  6
 15 52  1  1
 16 53  1  0
 16 54  1  0
 16 55  1  0
 13 51  1  6
 17 56  1  6
 18 57  1  0
 19 58  1  1
 20 59  1  0
M  END


  Mrv1652306212101263D          

 77 81  0  0  0  0            999 V2000
   -3.6679   -4.0356    2.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -3.0472    3.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -1.7660    3.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -1.3348    2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    0.0170    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.4416    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -0.4024    0.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.1614   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -1.0556   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -2.0940    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.8590   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -1.6579   -1.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -3.0325   -1.9993 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2534   -3.8000   -0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -3.8043   -0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7158   -4.6103    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -4.3946   -1.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9187   -4.2949   -1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -3.6547   -2.8022 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0705   -4.3357   -3.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -3.6051   -3.1670 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4173   -4.9428   -3.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    0.2575   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    1.1429   -2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    2.2030   -3.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    0.9313   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    1.8439   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    2.8326   -1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    1.5084    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    2.3074    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    2.3303   -0.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7091    1.3862   -1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    1.4204   -2.7884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3013    0.3035   -3.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3003    0.1466   -4.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105    2.7970   -3.4653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5184    2.8579   -4.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826    3.8643   -2.4378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8755    5.1683   -3.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    3.7850   -1.1858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6765    4.6467   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    0.9252    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    0.5025    4.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -0.8320    4.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552   -1.2225    5.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -4.9978    2.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763   -4.1226    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -3.8295    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -2.0303    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -2.5876    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -3.1631   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422   -2.7777   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -4.6236    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473   -4.1842    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -5.6430    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -5.4614   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -4.4814   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -2.6428   -2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -4.9950   -4.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -2.9976   -4.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -5.3632   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    0.4393   -3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    2.7619   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    2.0385   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584    1.2226   -2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -0.6511   -3.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    0.4990   -4.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    1.0475   -5.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079    3.0052   -3.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6840    3.8096   -4.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406    3.7653   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345    5.3372   -3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    4.1952   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563    5.5021   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    1.9718    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287    1.2070    4.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -2.1811    5.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0  0  0  0
  2  1  1  0  0  0  0
 26  8  2  0  0  0  0
 27 28  2  0  0  0  0
  8  9  1  0  0  0  0
 29 30  1  0  0  0  0
 26 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 23  2  0  0  0  0
  6  5  1  0  0  0  0
 23 11  1  0  0  0  0
  5  4  1  0  0  0  0
 31 40  1  0  0  0  0
 40 38  1  0  0  0  0
 38 36  1  0  0  0  0
 36 33  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4  3  2  0  0  0  0
 34 35  1  0  0  0  0
  9 10  1  0  0  0  0
  3 44  1  0  0  0  0
 26 27  1  0  0  0  0
 44 43  2  0  0  0  0
  8  7  1  0  0  0  0
 43 42  1  0  0  0  0
 42  5  2  0  0  0  0
  7  6  1  0  0  0  0
 44 45  1  0  0  0  0
  6 29  2  0  0  0  0
  3  2  1  0  0  0  0
 21 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 21  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 33 34  1  0  0  0  0
 31 30  1  0  0  0  0
 21 22  1  0  0  0  0
 23 62  1  0  0  0  0
 25 63  1  0  0  0  0
  4 49  1  0  0  0  0
 43 76  1  0  0  0  0
 42 75  1  0  0  0  0
 45 77  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 31 64  1  1  0  0  0
 36 69  1  6  0  0  0
 37 70  1  0  0  0  0
 38 71  1  1  0  0  0
 39 72  1  0  0  0  0
 40 73  1  6  0  0  0
 41 74  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 33 65  1  1  0  0  0
 35 68  1  0  0  0  0
 10 50  1  0  0  0  0
 22 61  1  0  0  0  0
 21 60  1  6  0  0  0
 15 52  1  1  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 13 51  1  6  0  0  0
 17 56  1  6  0  0  0
 18 57  1  0  0  0  0
 19 58  1  1  0  0  0
 20 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O1)C(O[H])=C(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C([H])=C2O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O17/c1-8-16(32)20(36)22(38)27(41-8)42-13-6-11(31)15-19(35)26(45-28-23(39)21(37)17(33)14(7-29)43-28)24(44-25(15)18(13)34)9-3-4-10(30)12(5-9)40-2/h3-6,8,14,16-17,20-23,27-34,36-39H,7H2,1-2H3/t8-,14+,16-,17+,20+,21-,22+,23+,27-,28-/m0/s1

> <INCHI_KEY>
IOQWGMYAXVFRKA-JQSNMZSNSA-N

> <FORMULA>
C28H32O17

> <MOLECULAR_WEIGHT>
640.547

> <EXACT_MASS>
640.16394957

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
61.4364637140513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-1.5236646883333331

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.995202631240092

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6053846353052315

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395395250552

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
146.33939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -3.6679   -4.0356    2.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -3.0472    3.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -1.7660    3.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -1.3348    2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    0.0170    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.4416    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -0.4024    0.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.1614   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -1.0556   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -2.0940    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.8590   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -1.6579   -1.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -3.0325   -1.9993 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2534   -3.8000   -0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -3.8043   -0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7158   -4.6103    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -4.3946   -1.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9187   -4.2949   -1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -3.6547   -2.8022 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0705   -4.3357   -3.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -3.6051   -3.1670 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4173   -4.9428   -3.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    0.2575   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    1.1429   -2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    2.2030   -3.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    0.9313   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    1.8439   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    2.8326   -1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    1.5084    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    2.3074    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    2.3303   -0.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7091    1.3862   -1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    1.4204   -2.7884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3013    0.3035   -3.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    0.1466   -4.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105    2.7970   -3.4653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5184    2.8579   -4.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826    3.8643   -2.4378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8755    5.1683   -3.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    3.7850   -1.1858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6765    4.6467   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    0.9252    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    0.5025    4.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -0.8320    4.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552   -1.2225    5.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -4.9978    2.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763   -4.1226    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -3.8295    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -2.0303    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -2.5876    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -3.1631   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422   -2.7777   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -4.6236    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473   -4.1842    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -5.6430    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -5.4614   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -4.4814   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -2.6428   -2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -4.9950   -4.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -2.9976   -4.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -5.3632   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    0.4393   -3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    2.7619   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    2.0385   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584    1.2226   -2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -0.6511   -3.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    0.4990   -4.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    1.0475   -5.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079    3.0052   -3.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6840    3.8096   -4.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406    3.7653   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345    5.3372   -3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    4.1952   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563    5.5021   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    1.9718    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287    1.2070    4.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -2.1811    5.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0
  2  1  1  0
 26  8  2  0
 27 28  2  0
  8  9  1  0
 29 30  1  0
 26 24  1  0
 24 25  1  0
 24 23  2  0
  6  5  1  0
 23 11  1  0
  5  4  1  0
 31 40  1  0
 40 38  1  0
 38 36  1  0
 36 33  1  0
 33 32  1  0
 32 31  1  0
 36 37  1  0
 38 39  1  0
 40 41  1  0
  9 11  2  0
 11 12  1  0
  4  3  2  0
 34 35  1  0
  9 10  1  0
  3 44  1  0
 26 27  1  0
 44 43  2  0
  8  7  1  0
 43 42  1  0
 42  5  2  0
  7  6  1  0
 44 45  1  0
  6 29  2  0
  3  2  1  0
 21 19  1  0
 19 17  1  0
 17 15  1  0
 15 14  1  0
 14 13  1  0
 13 21  1  0
 13 12  1  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
 33 34  1  0
 31 30  1  0
 21 22  1  0
 23 62  1  0
 25 63  1  0
  4 49  1  0
 43 76  1  0
 42 75  1  0
 45 77  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 31 64  1  1
 36 69  1  6
 37 70  1  0
 38 71  1  1
 39 72  1  0
 40 73  1  6
 41 74  1  0
 34 66  1  0
 34 67  1  0
 33 65  1  1
 35 68  1  0
 10 50  1  0
 22 61  1  0
 21 60  1  6
 15 52  1  1
 16 53  1  0
 16 54  1  0
 16 55  1  0
 13 51  1  6
 17 56  1  6
 18 57  1  0
 19 58  1  1
 20 59  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.668  -4.036   2.559  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.106  -3.047   3.485  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.667  -1.766   3.267  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.874  -1.335   2.202  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.494   0.017   2.091  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.640   0.442   0.959  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.559  -0.402   0.760  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.297  -0.161  -0.284  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.359  -1.056  -0.476  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.480  -2.094   0.407  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.262  -0.859  -1.529  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.343  -1.658  -1.786  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.016  -3.033  -1.999  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.253  -3.800  -0.803  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.634  -3.804  -0.392  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.716  -4.610   0.901  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.543  -4.395  -1.478  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.919  -4.295  -1.104  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.326  -3.655  -2.802  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.071  -4.336  -3.827  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.841  -3.605  -3.167  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.417  -4.943  -3.504  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.128   0.258  -2.355  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.071   1.143  -2.162  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.997   2.203  -3.025  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.149   0.931  -1.131  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.981   1.844  -0.913  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.112   2.833  -1.634  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.926   1.508   0.188  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.031   2.307   0.405  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.996   2.330  -0.671  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.709   1.386  -1.714  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.649   1.420  -2.788  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.301   0.304  -3.783  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.300   0.147  -4.784  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.611   2.797  -3.465  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.518   2.858  -4.571  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.983   3.864  -2.438  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.875   5.168  -3.040  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.109   3.785  -1.186  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.676   4.647  -0.183  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.909   0.925   3.078  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.704   0.502   4.143  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.075  -0.832   4.225  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.855  -1.222   5.279  0.00  0.00           O+0
HETATM   46  H   UNK     0      -4.079  -4.998   2.880  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.576  -4.123   2.561  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.049  -3.829   1.554  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.539  -2.030   1.439  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.303  -2.588   0.227  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.954  -3.163  -2.247  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.942  -2.778  -0.156  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.732  -4.624   1.305  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.047  -4.184   1.657  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.388  -5.643   0.739  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.327  -5.461  -1.617  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.428  -4.481  -1.918  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.742  -2.643  -2.734  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.456  -4.995  -4.212  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.711  -2.998  -4.069  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.077  -5.363  -2.690  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.842   0.439  -3.155  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.234   2.762  -2.757  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.947   2.038  -0.208  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.658   1.223  -2.403  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.197  -0.651  -3.256  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.340   0.499  -4.271  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.540   1.048  -5.091  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.608   3.005  -3.859  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.684   3.810  -4.736  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.041   3.765  -2.164  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.934   5.337  -3.236  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.118   4.195  -1.399  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.856   5.502  -0.618  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.615   1.972   3.029  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.029   1.207   4.903  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.991  -2.181   5.149  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    4   44    2                                                  
CONECT    4    5    3   49                                                  
CONECT    5    6    4   42                                                  
CONECT    6    5    7   29                                                  
CONECT    7    8    6                                                       
CONECT    8   26    9    7                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9   50                                                       
CONECT   11   23    9   12                                                  
CONECT   12   11   13                                                       
CONECT   13   14   21   12   51                                             
CONECT   14   15   13                                                       
CONECT   15   17   14   16   52                                             
CONECT   16   15   53   54   55                                             
CONECT   17   19   15   18   56                                             
CONECT   18   17   57                                                       
CONECT   19   21   17   20   58                                             
CONECT   20   19   59                                                       
CONECT   21   19   13   22   60                                             
CONECT   22   21   61                                                       
CONECT   23   24   11   62                                                  
CONECT   24   26   25   23                                                  
CONECT   25   24   63                                                       
CONECT   26    8   24   27                                                  
CONECT   27   29   28   26                                                  
CONECT   28   27                                                            
CONECT   29   27   30    6                                                  
CONECT   30   29   31                                                       
CONECT   31   40   32   30   64                                             
CONECT   32   33   31                                                       
CONECT   33   36   32   34   65                                             
CONECT   34   35   33   66   67                                             
CONECT   35   34   68                                                       
CONECT   36   38   33   37   69                                             
CONECT   37   36   70                                                       
CONECT   38   40   36   39   71                                             
CONECT   39   38   72                                                       
CONECT   40   31   38   41   73                                             
CONECT   41   40   74                                                       
CONECT   42   43    5   75                                                  
CONECT   43   44   42   76                                                  
CONECT   44    3   43   45                                                  
CONECT   45   44   77                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50   10                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   25                                                            
CONECT   64   31                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
CONECT   72   39                                                            
CONECT   73   40                                                            
CONECT   74   41                                                            
CONECT   75   42                                                            
CONECT   76   43                                                            
CONECT   77   45                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -3.6679   -4.0356    2.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -3.0472    3.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -1.7660    3.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -1.3348    2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    0.0170    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.4416    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -0.4024    0.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.1614   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -1.0556   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -2.0940    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.8590   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -1.6579   -1.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -3.0325   -1.9993 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2534   -3.8000   -0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -3.8043   -0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7158   -4.6103    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -4.3946   -1.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9187   -4.2949   -1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -3.6547   -2.8022 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0705   -4.3357   -3.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -3.6051   -3.1670 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4173   -4.9428   -3.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    0.2575   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    1.1429   -2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    2.2030   -3.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    0.9313   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    1.8439   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    2.8326   -1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    1.5084    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    2.3074    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    2.3303   -0.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7091    1.3862   -1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    1.4204   -2.7884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3013    0.3035   -3.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    0.1466   -4.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105    2.7970   -3.4653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5184    2.8579   -4.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826    3.8643   -2.4378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8755    5.1683   -3.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    3.7850   -1.1858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6765    4.6467   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    0.9252    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    0.5025    4.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -0.8320    4.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552   -1.2225    5.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -4.9978    2.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763   -4.1226    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -3.8295    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -2.0303    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -2.5876    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -3.1631   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422   -2.7777   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -4.6236    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473   -4.1842    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -5.6430    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -5.4614   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -4.4814   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -2.6428   -2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -4.9950   -4.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -2.9976   -4.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -5.3632   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    0.4393   -3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    2.7619   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    2.0385   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584    1.2226   -2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -0.6511   -3.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    0.4990   -4.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    1.0475   -5.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079    3.0052   -3.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6840    3.8096   -4.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406    3.7653   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345    5.3372   -3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    4.1952   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563    5.5021   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    1.9718    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287    1.2070    4.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -2.1811    5.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0
  2  1  1  0
 26  8  2  0
 27 28  2  0
  8  9  1  0
 29 30  1  0
 26 24  1  0
 24 25  1  0
 24 23  2  0
  6  5  1  0
 23 11  1  0
  5  4  1  0
 31 40  1  0
 40 38  1  0
 38 36  1  0
 36 33  1  0
 33 32  1  0
 32 31  1  0
 36 37  1  0
 38 39  1  0
 40 41  1  0
  9 11  2  0
 11 12  1  0
  4  3  2  0
 34 35  1  0
  9 10  1  0
  3 44  1  0
 26 27  1  0
 44 43  2  0
  8  7  1  0
 43 42  1  0
 42  5  2  0
  7  6  1  0
 44 45  1  0
  6 29  2  0
  3  2  1  0
 21 19  1  0
 19 17  1  0
 17 15  1  0
 15 14  1  0
 14 13  1  0
 13 21  1  0
 13 12  1  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
 33 34  1  0
 31 30  1  0
 21 22  1  0
 23 62  1  0
 25 63  1  0
  4 49  1  0
 43 76  1  0
 42 75  1  0
 45 77  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 31 64  1  1
 36 69  1  6
 37 70  1  0
 38 71  1  1
 39 72  1  0
 40 73  1  6
 41 74  1  0
 34 66  1  0
 34 67  1  0
 33 65  1  1
 35 68  1  0
 10 50  1  0
 22 61  1  0
 21 60  1  6
 15 52  1  1
 16 53  1  0
 16 54  1  0
 16 55  1  0
 13 51  1  6
 17 56  1  6
 18 57  1  0
 19 58  1  1
 20 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₇

Average Mass

640.5470 Da

Monoisotopic Mass

640.16395 Da

IUPAC Name

5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O1)C(O[H])=C(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C([H])=C2O[H]

InChI Identifier

InChI=1S/C28H32O17/c1-8-16(32)20(36)22(38)27(41-8)42-13-6-11(31)15-19(35)26(45-28-23(39)21(37)17(33)14(7-29)43-28)24(44-25(15)18(13)34)9-3-4-10(30)12(5-9)40-2/h3-6,8,14,16-17,20-23,27-34,36-39H,7H2,1-2H3/t8-,14+,16-,17+,20+,21-,22+,23+,27-,28-/m0/s1

InChI Key

IOQWGMYAXVFRKA-JQSNMZSNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Sedum sarmentosum (Crassulaseae)	JEOL database	Morikawa, T., et al, Phytochem. Lett. 5, 53 (2012)

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	-0.12	ALOGPS
logP	-1.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.34 m³·mol⁻¹	ChemAxon
Polarizability	61.44 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Morikawa, T., et al. (2012). Morikawa, T., et al, Phytochem. Lett. 5, 53 (2012). Phytochem..

Showing NP-Card for sarmenoside VI (NP0041548)

MOL for NP0041548 (sarmenoside VI)

3D MOL for NP0041548 (sarmenoside VI)

3D SDF for NP0041548 (sarmenoside VI)

3D-SDF for NP0041548 (sarmenoside VI)

PDB for NP0041548 (sarmenoside VI)

3D PDB for NP0041548 (sarmenoside VI)

SMILES for NP0041548 (sarmenoside VI)

INCHI for NP0041548 (sarmenoside VI)

Structure for NP0041548 (sarmenoside VI)

3D Structure for NP0041548 (sarmenoside VI)