NP-MRD: Showing NP-Card for 6'-O-beta-D-glucopyranosylmorroniside (NP0025713)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:45:59 UTC

Updated at

2021-06-29 23:50:49 UTC

NP-MRD ID

NP0025713

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6'-O-beta-D-glucopyranosylmorroniside

Provided By

JEOL Database JEOL Logo

Description

6'-O-beta-D-glucopyranosylmorroniside is found in Tripterospermum japonicum. 6'-O-beta-D-glucopyranosylmorroniside was first documented in 2001 (Otsuka, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119463D          

 75 78  0  0  0  0            999 V2000
    1.2729    2.7307   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.6267   -1.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    0.4476   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    0.2806   -0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -0.6387   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -1.8809   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -3.0083   -1.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -2.7696   -2.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2330   -2.3725   -1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -3.3385   -0.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6224   -2.8792    0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.7062    1.6323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3958   -0.4264    1.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0025   -0.5235    1.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.0635    2.8108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3501   -0.5793    3.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -0.0478    5.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9203   -0.7496    6.1896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2942   -0.4952    5.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -0.2726    5.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8244    0.2842    6.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    0.3858    4.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6877    0.0931    4.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -0.0966    2.9857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6272    0.6728    2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -1.5109    1.3829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2488   -0.7350    2.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325   -2.8796    1.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7542   -2.7141    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -3.6846    0.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9457   -5.0808    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -1.7174   -3.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7311   -0.3801   -2.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4993    0.5458   -3.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8084    0.7093   -4.7629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5430    1.4567   -5.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -0.5422   -5.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -1.4315   -4.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2489   -2.6786   -4.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    3.6376   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    2.6021    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    2.8450   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -2.1317   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -3.7221   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -4.2680   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -1.8852    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -0.2667    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    0.4580    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937    1.1292    2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702    1.0221    5.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -1.8349    6.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -0.3931    7.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006   -0.6804    4.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -1.3453    5.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    0.2673    6.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    1.4782    4.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    0.3906    3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.1439    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.3060    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -0.9632    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139   -0.8934    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835   -3.4107    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229   -3.6138    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -3.5155   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973   -5.3054    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -2.0702   -4.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    0.0788   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    0.1232   -4.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    1.5349   -3.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.2549   -4.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.4617   -6.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -0.9535   -3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -3.3695   -3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -2.4045   -5.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -3.2041   -5.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 33  5  1  0  0  0  0
 32  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
 38 39  1  0  0  0  0
  5  3  1  0  0  0  0
 13 14  1  0  0  0  0
  3  2  1  0  0  0  0
 35 37  1  0  0  0  0
  3  4  2  0  0  0  0
 30 10  1  0  0  0  0
  2  1  1  0  0  0  0
 30 28  1  0  0  0  0
 35 36  1  0  0  0  0
  8  9  1  0  0  0  0
 26 28  1  0  0  0  0
 26 12  1  0  0  0  0
 35 34  1  0  0  0  0
 37 38  1  0  0  0  0
 38 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 32  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 18 19  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 17 18  1  0  0  0  0
 15 14  1  0  0  0  0
 10 45  1  6  0  0  0
 26 60  1  6  0  0  0
 27 61  1  0  0  0  0
 28 62  1  1  0  0  0
 29 63  1  0  0  0  0
 30 64  1  6  0  0  0
 31 65  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 12 46  1  1  0  0  0
 35 70  1  1  0  0  0
 38 72  1  1  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 33 67  1  1  0  0  0
 32 66  1  6  0  0  0
  8 44  1  6  0  0  0
  6 43  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 36 71  1  0  0  0  0
 15 49  1  6  0  0  0
 20 54  1  1  0  0  0
 21 55  1  0  0  0  0
 22 56  1  6  0  0  0
 23 57  1  0  0  0  0
 24 58  1  1  0  0  0
 25 59  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 17 50  1  6  0  0  0
 19 53  1  0  0  0  0
M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    1.2729    2.7307   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.6267   -1.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    0.4476   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    0.2806   -0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -0.6387   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -1.8809   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -3.0083   -1.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -2.7696   -2.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2330   -2.3725   -1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -3.3385   -0.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6224   -2.8792    0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.7062    1.6323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3958   -0.4264    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.5235    1.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.0635    2.8108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3501   -0.5793    3.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -0.0478    5.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9203   -0.7496    6.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -0.4952    5.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -0.2726    5.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8244    0.2842    6.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    0.3858    4.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6877    0.0931    4.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -0.0966    2.9857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6272    0.6728    2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -1.5109    1.3829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2488   -0.7350    2.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325   -2.8796    1.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7542   -2.7141    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -3.6846    0.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9457   -5.0808    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -1.7174   -3.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7311   -0.3801   -2.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4993    0.5458   -3.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    0.7093   -4.7629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5430    1.4567   -5.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -0.5422   -5.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -1.4315   -4.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2489   -2.6786   -4.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    3.6376   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    2.6021    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    2.8450   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -2.1317   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -3.7221   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -4.2680   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -1.8852    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -0.2667    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    0.4580    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937    1.1292    2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702    1.0221    5.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -1.8349    6.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -0.3931    7.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006   -0.6804    4.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -1.3453    5.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    0.2673    6.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    1.4782    4.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    0.3906    3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.1439    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.3060    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -0.9632    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139   -0.8934    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835   -3.4107    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229   -3.6138    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -3.5155   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973   -5.3054    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -2.0702   -4.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    0.0788   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    0.1232   -4.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    1.5349   -3.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.2549   -4.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.4617   -6.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -0.9535   -3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -3.3695   -3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -2.4045   -5.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -3.2041   -5.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 30 31  1  0
 33  5  1  0
 32  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
 38 39  1  0
  5  3  1  0
 13 14  1  0
  3  2  1  0
 35 37  1  0
  3  4  2  0
 30 10  1  0
  2  1  1  0
 30 28  1  0
 35 36  1  0
  8  9  1  0
 26 28  1  0
 26 12  1  0
 35 34  1  0
 37 38  1  0
 38 32  1  0
 33 34  1  0
 33 32  1  0
 12 11  1  0
 11 10  1  0
 24 15  1  0
 24 22  1  0
 20 22  1  0
 20 17  1  0
 17 16  1  0
 16 15  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 18 19  1  0
 12 13  1  0
 10  9  1  0
 17 18  1  0
 15 14  1  0
 10 45  1  6
 26 60  1  6
 27 61  1  0
 28 62  1  1
 29 63  1  0
 30 64  1  6
 31 65  1  0
 13 47  1  0
 13 48  1  0
 12 46  1  1
 35 70  1  1
 38 72  1  1
 34 68  1  0
 34 69  1  0
 33 67  1  1
 32 66  1  6
  8 44  1  6
  6 43  1  0
 39 73  1  0
 39 74  1  0
 39 75  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 36 71  1  0
 15 49  1  6
 20 54  1  1
 21 55  1  0
 22 56  1  6
 23 57  1  0
 24 58  1  1
 25 59  1  0
 18 51  1  0
 18 52  1  0
 17 50  1  6
 19 53  1  0
M  END


  Mrv1652306192119463D          

 75 78  0  0  0  0            999 V2000
    1.2729    2.7307   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.6267   -1.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    0.4476   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    0.2806   -0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -0.6387   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -1.8809   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -3.0083   -1.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -2.7696   -2.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2330   -2.3725   -1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -3.3385   -0.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6224   -2.8792    0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.7062    1.6323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3958   -0.4264    1.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0025   -0.5235    1.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.0635    2.8108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3501   -0.5793    3.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -0.0478    5.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9203   -0.7496    6.1896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2942   -0.4952    5.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -0.2726    5.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8244    0.2842    6.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    0.3858    4.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6877    0.0931    4.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -0.0966    2.9857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6272    0.6728    2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -1.5109    1.3829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2488   -0.7350    2.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325   -2.8796    1.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7542   -2.7141    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -3.6846    0.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9457   -5.0808    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -1.7174   -3.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7311   -0.3801   -2.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4993    0.5458   -3.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8084    0.7093   -4.7629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5430    1.4567   -5.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -0.5422   -5.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -1.4315   -4.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2489   -2.6786   -4.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    3.6376   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    2.6021    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    2.8450   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -2.1317   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -3.7221   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -4.2680   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -1.8852    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -0.2667    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    0.4580    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937    1.1292    2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702    1.0221    5.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -1.8349    6.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -0.3931    7.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006   -0.6804    4.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -1.3453    5.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    0.2673    6.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    1.4782    4.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    0.3906    3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.1439    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.3060    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -0.9632    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139   -0.8934    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835   -3.4107    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229   -3.6138    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -3.5155   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973   -5.3054    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -2.0702   -4.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    0.0788   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    0.1232   -4.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    1.5349   -3.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.2549   -4.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.4617   -6.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -0.9535   -3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -3.3695   -3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -2.4045   -5.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -3.2041   -5.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 33  5  1  0  0  0  0
 32  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
 38 39  1  0  0  0  0
  5  3  1  0  0  0  0
 13 14  1  0  0  0  0
  3  2  1  0  0  0  0
 35 37  1  0  0  0  0
  3  4  2  0  0  0  0
 30 10  1  0  0  0  0
  2  1  1  0  0  0  0
 30 28  1  0  0  0  0
 35 36  1  0  0  0  0
  8  9  1  0  0  0  0
 26 28  1  0  0  0  0
 26 12  1  0  0  0  0
 35 34  1  0  0  0  0
 37 38  1  0  0  0  0
 38 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 32  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 18 19  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 17 18  1  0  0  0  0
 15 14  1  0  0  0  0
 10 45  1  6  0  0  0
 26 60  1  6  0  0  0
 27 61  1  0  0  0  0
 28 62  1  1  0  0  0
 29 63  1  0  0  0  0
 30 64  1  6  0  0  0
 31 65  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 12 46  1  1  0  0  0
 35 70  1  1  0  0  0
 38 72  1  1  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 33 67  1  1  0  0  0
 32 66  1  6  0  0  0
  8 44  1  6  0  0  0
  6 43  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 36 71  1  0  0  0  0
 15 49  1  6  0  0  0
 20 54  1  1  0  0  0
 21 55  1  0  0  0  0
 22 56  1  6  0  0  0
 23 57  1  0  0  0  0
 24 58  1  1  0  0  0
 25 59  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 17 50  1  6  0  0  0
 19 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025713

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@]3([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]4([H])C([H])([H])[C@@]([H])(O[H])O[C@@]([H])(C([H])([H])[H])[C@]34[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O16/c1-7-13-8(3-12(25)36-7)9(20(32)33-2)5-34-21(13)39-23-19(31)17(29)15(27)11(38-23)6-35-22-18(30)16(28)14(26)10(4-24)37-22/h5,7-8,10-19,21-31H,3-4,6H2,1-2H3/t7-,8+,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21-,22-,23+/m0/s1

> <INCHI_KEY>
AZTLNGVNBUKZCH-JUJCOFGASA-N

> <FORMULA>
C23H36O16

> <MOLECULAR_WEIGHT>
568.525

> <EXACT_MASS>
568.200335079

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.04565744519181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,4aS,6S,8S,8aR)-6-hydroxy-8-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,8H,8aH-pyrano[3,4-c]pyran-4-carboxylate

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-3.749434399666665

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.24844389462454

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.798321453692283

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
243.51999999999995

> <JCHEM_REFRACTIVITY>
121.09440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,4aS,6S,8S,8aR)-6-hydroxy-8-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,8H,8aH-pyrano[3,4-c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    1.2729    2.7307   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.6267   -1.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    0.4476   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    0.2806   -0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -0.6387   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -1.8809   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -3.0083   -1.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -2.7696   -2.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2330   -2.3725   -1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -3.3385   -0.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6224   -2.8792    0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.7062    1.6323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3958   -0.4264    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.5235    1.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.0635    2.8108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3501   -0.5793    3.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -0.0478    5.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9203   -0.7496    6.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -0.4952    5.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -0.2726    5.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8244    0.2842    6.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    0.3858    4.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6877    0.0931    4.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -0.0966    2.9857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6272    0.6728    2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -1.5109    1.3829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2488   -0.7350    2.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325   -2.8796    1.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7542   -2.7141    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -3.6846    0.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9457   -5.0808    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -1.7174   -3.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7311   -0.3801   -2.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4993    0.5458   -3.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    0.7093   -4.7629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5430    1.4567   -5.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -0.5422   -5.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -1.4315   -4.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2489   -2.6786   -4.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    3.6376   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    2.6021    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    2.8450   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -2.1317   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -3.7221   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -4.2680   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -1.8852    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -0.2667    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    0.4580    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937    1.1292    2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702    1.0221    5.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -1.8349    6.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -0.3931    7.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006   -0.6804    4.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -1.3453    5.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    0.2673    6.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    1.4782    4.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    0.3906    3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.1439    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.3060    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -0.9632    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139   -0.8934    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835   -3.4107    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229   -3.6138    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -3.5155   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973   -5.3054    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -2.0702   -4.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    0.0788   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    0.1232   -4.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    1.5349   -3.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.2549   -4.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.4617   -6.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -0.9535   -3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -3.3695   -3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -2.4045   -5.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -3.2041   -5.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 30 31  1  0
 33  5  1  0
 32  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
 38 39  1  0
  5  3  1  0
 13 14  1  0
  3  2  1  0
 35 37  1  0
  3  4  2  0
 30 10  1  0
  2  1  1  0
 30 28  1  0
 35 36  1  0
  8  9  1  0
 26 28  1  0
 26 12  1  0
 35 34  1  0
 37 38  1  0
 38 32  1  0
 33 34  1  0
 33 32  1  0
 12 11  1  0
 11 10  1  0
 24 15  1  0
 24 22  1  0
 20 22  1  0
 20 17  1  0
 17 16  1  0
 16 15  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 18 19  1  0
 12 13  1  0
 10  9  1  0
 17 18  1  0
 15 14  1  0
 10 45  1  6
 26 60  1  6
 27 61  1  0
 28 62  1  1
 29 63  1  0
 30 64  1  6
 31 65  1  0
 13 47  1  0
 13 48  1  0
 12 46  1  1
 35 70  1  1
 38 72  1  1
 34 68  1  0
 34 69  1  0
 33 67  1  1
 32 66  1  6
  8 44  1  6
  6 43  1  0
 39 73  1  0
 39 74  1  0
 39 75  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 36 71  1  0
 15 49  1  6
 20 54  1  1
 21 55  1  0
 22 56  1  6
 23 57  1  0
 24 58  1  1
 25 59  1  0
 18 51  1  0
 18 52  1  0
 17 50  1  6
 19 53  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.273   2.731  -0.782  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.595   1.627  -1.385  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.257   0.448  -1.286  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.324   0.281  -0.711  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.455  -0.639  -1.898  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.753  -1.881  -1.484  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.017  -3.008  -1.745  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.311  -2.770  -2.244  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.233  -2.373  -1.220  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.303  -3.338  -0.169  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.622  -2.879   0.997  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.167  -1.706   1.632  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.396  -0.426   1.257  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.003  -0.524   1.553  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.356   0.064   2.811  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.350  -0.579   3.870  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.022  -0.048   5.166  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.920  -0.750   6.190  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.294  -0.495   5.883  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.461  -0.273   5.469  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.824   0.284   6.733  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.300   0.386   4.374  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.688   0.093   4.607  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.881  -0.097   2.986  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.627   0.673   2.029  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.670  -1.511   1.383  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.249  -0.735   2.437  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.332  -2.880   1.318  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.754  -2.714   1.191  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.781  -3.685   0.137  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.946  -5.081   0.452  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.270  -1.717  -3.353  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.731  -0.380  -2.789  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.499   0.546  -3.989  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.808   0.709  -4.763  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.543   1.457  -5.933  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.348  -0.542  -5.162  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.599  -1.432  -4.061  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.249  -2.679  -4.648  0.00  0.00           C+0
HETATM   40  H   UNK     0       0.703   3.638  -1.003  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.313   2.602   0.304  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.279   2.845  -1.198  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.593  -2.132  -0.845  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.655  -3.722  -2.664  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.802  -4.268  -0.469  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.017  -1.885   2.702  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.470  -0.267   0.181  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.832   0.458   1.738  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.094   1.129   2.773  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.270   1.022   5.175  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.778  -1.835   6.162  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.731  -0.393   7.206  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.401  -0.680   4.930  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.689  -1.345   5.507  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.804   0.267   6.748  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.217   1.478   4.441  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.146   0.391   3.794  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.178  -1.144   2.849  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.424   0.306   1.139  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.859  -0.963   0.452  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.214  -0.893   2.373  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.184  -3.411   2.267  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.123  -3.614   1.092  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.391  -3.515  -0.758  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.297  -5.305   1.147  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.549  -2.070  -4.109  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.506   0.079  -2.158  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.273   0.123  -4.646  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.134   1.535  -3.696  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.549   1.255  -4.167  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.387   1.462  -6.415  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.318  -0.954  -3.383  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.581  -3.369  -3.869  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.120  -2.405  -5.253  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.557  -3.204  -5.316  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   33    6    3                                                  
CONECT    6    7    5   43                                                  
CONECT    7    8    6                                                       
CONECT    8   32    7    9   44                                             
CONECT    9    8   10                                                       
CONECT   10   30   11    9   45                                             
CONECT   11   12   10                                                       
CONECT   12   26   11   13   46                                             
CONECT   13   14   12   47   48                                             
CONECT   14   13   15                                                       
CONECT   15   24   16   14   49                                             
CONECT   16   17   15                                                       
CONECT   17   20   16   18   50                                             
CONECT   18   19   17   51   52                                             
CONECT   19   18   53                                                       
CONECT   20   22   17   21   54                                             
CONECT   21   20   55                                                       
CONECT   22   24   20   23   56                                             
CONECT   23   22   57                                                       
CONECT   24   15   22   25   58                                             
CONECT   25   24   59                                                       
CONECT   26   28   12   27   60                                             
CONECT   27   26   61                                                       
CONECT   28   29   30   26   62                                             
CONECT   29   28   63                                                       
CONECT   30   31   10   28   64                                             
CONECT   31   30   65                                                       
CONECT   32    8   38   33   66                                             
CONECT   33    5   34   32   67                                             
CONECT   34   35   33   68   69                                             
CONECT   35   37   36   34   70                                             
CONECT   36   35   71                                                       
CONECT   37   35   38                                                       
CONECT   38   39   37   32   72                                             
CONECT   39   38   73   74   75                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
    1.2729    2.7307   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.6267   -1.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    0.4476   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    0.2806   -0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -0.6387   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -1.8809   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -3.0083   -1.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -2.7696   -2.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2330   -2.3725   -1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -3.3385   -0.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6224   -2.8792    0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.7062    1.6323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3958   -0.4264    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.5235    1.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.0635    2.8108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3501   -0.5793    3.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -0.0478    5.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9203   -0.7496    6.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -0.4952    5.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -0.2726    5.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8244    0.2842    6.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    0.3858    4.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6877    0.0931    4.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -0.0966    2.9857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6272    0.6728    2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -1.5109    1.3829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2488   -0.7350    2.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325   -2.8796    1.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7542   -2.7141    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -3.6846    0.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9457   -5.0808    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -1.7174   -3.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7311   -0.3801   -2.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4993    0.5458   -3.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    0.7093   -4.7629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5430    1.4567   -5.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -0.5422   -5.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -1.4315   -4.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2489   -2.6786   -4.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    3.6376   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    2.6021    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    2.8450   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -2.1317   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -3.7221   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -4.2680   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -1.8852    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -0.2667    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    0.4580    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937    1.1292    2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702    1.0221    5.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -1.8349    6.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -0.3931    7.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006   -0.6804    4.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -1.3453    5.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    0.2673    6.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    1.4782    4.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    0.3906    3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.1439    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.3060    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -0.9632    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139   -0.8934    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835   -3.4107    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229   -3.6138    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -3.5155   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973   -5.3054    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -2.0702   -4.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    0.0788   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    0.1232   -4.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    1.5349   -3.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.2549   -4.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.4617   -6.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -0.9535   -3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -3.3695   -3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -2.4045   -5.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -3.2041   -5.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 30 31  1  0
 33  5  1  0
 32  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
 38 39  1  0
  5  3  1  0
 13 14  1  0
  3  2  1  0
 35 37  1  0
  3  4  2  0
 30 10  1  0
  2  1  1  0
 30 28  1  0
 35 36  1  0
  8  9  1  0
 26 28  1  0
 26 12  1  0
 35 34  1  0
 37 38  1  0
 38 32  1  0
 33 34  1  0
 33 32  1  0
 12 11  1  0
 11 10  1  0
 24 15  1  0
 24 22  1  0
 20 22  1  0
 20 17  1  0
 17 16  1  0
 16 15  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 18 19  1  0
 12 13  1  0
 10  9  1  0
 17 18  1  0
 15 14  1  0
 10 45  1  6
 26 60  1  6
 27 61  1  0
 28 62  1  1
 29 63  1  0
 30 64  1  6
 31 65  1  0
 13 47  1  0
 13 48  1  0
 12 46  1  1
 35 70  1  1
 38 72  1  1
 34 68  1  0
 34 69  1  0
 33 67  1  1
 32 66  1  6
  8 44  1  6
  6 43  1  0
 39 73  1  0
 39 74  1  0
 39 75  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 36 71  1  0
 15 49  1  6
 20 54  1  1
 21 55  1  0
 22 56  1  6
 23 57  1  0
 24 58  1  1
 25 59  1  0
 18 51  1  0
 18 52  1  0
 17 50  1  6
 19 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₆O₁₆

Average Mass

568.5250 Da

Monoisotopic Mass

568.20034 Da

IUPAC Name

methyl (1S,4aS,6S,8S,8aR)-6-hydroxy-8-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,8H,8aH-pyrano[3,4-c]pyran-4-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@]3([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]4([H])C([H])([H])[C@@]([H])(O[H])O[C@@]([H])(C([H])([H])[H])[C@]34[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C23H36O16/c1-7-13-8(3-12(25)36-7)9(20(32)33-2)5-34-21(13)39-23-19(31)17(29)15(27)11(38-23)6-35-22-18(30)16(28)14(26)10(4-24)37-22/h5,7-8,10-19,21-31H,3-4,6H2,1-2H3/t7-,8+,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21-,22-,23+/m0/s1

InChI Key

AZTLNGVNBUKZCH-JUJCOFGASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Tripterospermum japonicum	JEOL database	Otsuka, H., et al, Chem. Pharm. Bull. 49, 699 (2001)

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	-2.1	ALOGPS
logP	-3.7	ChemAxon
logS	-0.94	ALOGPS
pKa (Strongest Acidic)	11.8	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	121.09 m³·mol⁻¹	ChemAxon
Polarizability	54.05 Å³	ChemAxon
Number of Rings	4	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

Otsuka, H., et al. (2001). Otsuka, H., et al, Chem. Pharm. Bull. 49, 699 (2001). Chem. Pharm. Bull..

Showing NP-Card for 6'-O-beta-D-glucopyranosylmorroniside (NP0025713)

MOL for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)

3D MOL for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)

3D SDF for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)

3D-SDF for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)

PDB for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)

3D PDB for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)

SMILES for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)

INCHI for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)

Structure for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)

3D Structure for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)