NP-MRD: Showing NP-Card for (8R*,7'S*,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+ (NP0033732)

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Record Information

Version

2.0

Created at

2021-06-20 17:40:05 UTC

Updated at

2021-06-30 00:03:41 UTC

NP-MRD ID

NP0033732

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8R*,7'S*,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL513484 belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. (8R*,7'S*,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+ is found in Neoalsomitra integrifoliola. (8R*,7'S*,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+ was first documented in 2008 (Su, D., et al.). Based on a literature review very few articles have been published on CHEMBL513484.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119403D          

 74 77  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 23 24  1  0
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  5  4  2  0
 19 17  2  0
  4  3  1  0
 17 14  1  0
 27 26  1  0
 14 13  2  0
 13 12  1  0
  5  6  1  0
 17 18  1  0
 14 15  1  0
 15 16  1  0
 29 30  1  0
 19 20  1  0
  6  7  2  0
 20 21  1  0
 24 25  1  0
 31 32  1  0
 12 22  2  0
 22 19  1  0
  8  6  1  0
 26 25  1  0
 26 61  1  6
 29 64  1  1
 30 65  1  0
 31 66  1  6
 32 67  1  0
 33 68  1  1
 34 69  1  0
 28 62  1  0
 28 63  1  0
 35 70  1  0
  4 44  1  0
  8 45  1  6
  1 41  1  0
  1 42  1  0
  1 43  1  0
 40 74  1  0
 38 71  1  0
 38 72  1  0
 38 73  1  0
 23 58  1  6
 11 48  1  6
  9 46  1  0
  9 47  1  0
 24 59  1  0
 24 60  1  0
 13 49  1  0
 18 53  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
M  END


  Mrv1652306202119403D          

 74 77  0  0  0  0            999 V2000
   -2.8098   -1.3476    3.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -2.4297    3.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -2.3874    2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472   -1.5088    3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -1.5515    2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -0.5469    2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   -0.2544    4.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124    0.0567    1.7253 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8289    1.2375    2.2262 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1457    2.4473    1.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    2.1296    1.0370 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7056    2.3315    1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    2.5386    3.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    2.6452    3.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    2.8072    5.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    2.7051    5.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    2.5759    3.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    2.6700    3.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476    2.3937    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081    2.2916    0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074    2.5446    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    2.2717    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    0.6790    0.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9322    0.5833   -0.7470 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0661   -0.8066   -1.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -1.0635   -2.4365 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0493   -0.8203   -3.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -1.8486   -2.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5470   -3.1876   -3.5387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9263   -3.4693   -4.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -3.1858   -3.7687 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5394   -4.5337   -3.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -2.5197   -2.5950 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1888   -2.5586   -2.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -2.4925    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -3.3970    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -4.2329    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -5.4463   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -3.3290    1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -4.1508    1.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -1.3665    4.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695   -1.4734    4.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -0.3873    3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -0.7705    3.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.7409    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    1.2467    3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    1.2647    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    2.8286    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974    2.5921    3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    1.7345    5.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    2.7813    7.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    3.5311    5.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    2.8473    4.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    2.5180    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    3.5422    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143    1.7592    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    2.1193    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    0.1785    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    1.0362   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    1.0926   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -0.3688   -2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -1.5199   -3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -1.9422   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -4.0078   -2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -3.4214   -4.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -2.6761   -4.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -4.9128   -4.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -3.0927   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -3.4714   -3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -2.5406    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -5.2689   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -6.1117   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -5.9551    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -3.8981    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 33 34  1  0  0  0  0
  2  1  1  0  0  0  0
 39 40  1  0  0  0  0
 26 33  1  0  0  0  0
 36 37  1  0  0  0  0
  3 39  2  0  0  0  0
 37 38  1  0  0  0  0
  8 23  1  0  0  0  0
 33 31  1  0  0  0  0
 39 36  1  0  0  0  0
 31 29  1  0  0  0  0
 36 35  2  0  0  0  0
 23 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 29 28  1  0  0  0  0
 11 12  1  0  0  0  0
 35  5  1  0  0  0  0
 23 24  1  0  0  0  0
 28 27  1  0  0  0  0
  5  4  2  0  0  0  0
 19 17  2  0  0  0  0
  4  3  1  0  0  0  0
 17 14  1  0  0  0  0
 27 26  1  0  0  0  0
 14 13  2  0  0  0  0
 13 12  1  0  0  0  0
  5  6  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 29 30  1  0  0  0  0
 19 20  1  0  0  0  0
  6  7  2  0  0  0  0
 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
 31 32  1  0  0  0  0
 12 22  2  0  0  0  0
 22 19  1  0  0  0  0
  8  6  1  0  0  0  0
 26 25  1  0  0  0  0
 26 61  1  6  0  0  0
 29 64  1  1  0  0  0
 30 65  1  0  0  0  0
 31 66  1  6  0  0  0
 32 67  1  0  0  0  0
 33 68  1  1  0  0  0
 34 69  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 35 70  1  0  0  0  0
  4 44  1  0  0  0  0
  8 45  1  6  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 40 74  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 23 58  1  6  0  0  0
 11 48  1  6  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 13 49  1  0  0  0  0
 18 53  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)[C@]1([H])C([H])([H])O[C@]([H])(C2=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C2[H])[C@@]1([H])C([H])([H])O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O13/c1-34-17-5-12(6-18(35-2)23(17)31)21(29)14-9-38-26(13-7-19(36-3)24(32)20(8-13)37-4)15(14)10-39-27-25(33)22(30)16(28)11-40-27/h5-8,14-16,22,25-28,30-33H,9-11H2,1-4H3/t14-,15+,16-,22+,25-,26-,27-/m1/s1

> <INCHI_KEY>
BYUHEXFWFLDLFX-XYFYXYIHSA-N

> <FORMULA>
C27H34O13

> <MOLECULAR_WEIGHT>
566.556

> <EXACT_MASS>
566.199941155

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.424598483188674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-{[(2S,3R,4S)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-2-(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.039012638333333266

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.312707150662286

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.673846440604164

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265803851797877

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999998

> <JCHEM_REFRACTIVITY>
137.30620000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2-{[(2S,3R,4S)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-2-(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
   -2.8098   -1.3476    3.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -2.4297    3.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -2.3874    2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472   -1.5088    3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -1.5515    2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -0.5469    2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   -0.2544    4.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124    0.0567    1.7253 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8289    1.2375    2.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    2.4473    1.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    2.1296    1.0370 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7056    2.3315    1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    2.5386    3.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    2.6452    3.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    2.8072    5.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    2.7051    5.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    2.5759    3.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    2.6700    3.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476    2.3937    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081    2.2916    0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074    2.5446    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    2.2717    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    0.6790    0.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9322    0.5833   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -0.8066   -1.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -1.0635   -2.4365 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0493   -0.8203   -3.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -1.8486   -2.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -3.1876   -3.5387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9263   -3.4693   -4.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -3.1858   -3.7687 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5394   -4.5337   -3.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -2.5197   -2.5950 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1888   -2.5586   -2.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -2.4925    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -3.3970    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -4.2329    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -5.4463   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -3.3290    1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -4.1508    1.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -1.3665    4.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695   -1.4734    4.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -0.3873    3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -0.7705    3.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.7409    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    1.2467    3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    1.2647    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    2.8286    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974    2.5921    3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    1.7345    5.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    2.7813    7.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9287    1.0362   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    1.0926   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -0.3688   -2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -1.5199   -3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -1.9422   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -4.0078   -2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -3.4214   -4.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6684   -3.8981    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.810  -1.348   3.993  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.427  -2.430   3.148  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.149  -2.387   2.643  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.147  -1.509   3.047  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.101  -1.552   2.417  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.125  -0.547   2.814  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.220  -0.254   4.004  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.012   0.057   1.725  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.829   1.238   2.226  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.146   2.447   1.860  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.014   2.130   1.037  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.706   2.332   1.790  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.662   2.539   3.176  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.561   2.645   3.840  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.723   2.807   5.196  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.457   2.705   5.990  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.760   2.576   3.110  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.931   2.670   3.821  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.748   2.394   1.726  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.808   2.292   0.869  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.107   2.545   1.383  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.509   2.272   1.083  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.197   0.679   0.592  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.932   0.583  -0.747  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.066  -0.807  -1.044  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.266  -1.063  -2.437  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.049  -0.820  -3.160  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.076  -1.849  -2.955  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.547  -3.188  -3.539  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.926  -3.469  -4.803  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.061  -3.186  -3.769  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.539  -4.534  -3.919  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.768  -2.520  -2.595  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.189  -2.559  -2.811  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.358  -2.493   1.414  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.370  -3.397   1.016  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.769  -4.233   0.008  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.043  -5.446  -0.149  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.884  -3.329   1.629  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.915  -4.151   1.246  0.00  0.00           O+0
HETATM   41  H   UNK     0      -2.249  -1.367   4.933  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.869  -1.473   4.235  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.697  -0.387   3.481  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.312  -0.771   3.826  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.695  -0.741   1.411  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.012   1.247   3.304  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.805   1.265   1.728  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.021   2.829   0.192  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.597   2.592   3.725  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.945   1.734   5.854  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.157   2.781   7.040  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.144   3.531   5.781  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.651   2.847   4.742  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.806   2.518   0.541  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.176   3.542   1.829  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.414   1.759   2.081  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.500   2.119   0.004  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.234   0.179   0.446  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.929   1.036  -0.707  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.346   1.093  -1.521  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.024  -0.369  -2.818  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.145  -1.520  -3.427  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.884  -1.942  -1.881  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.248  -4.008  -2.877  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.038  -3.421  -4.675  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.320  -2.676  -4.706  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.000  -4.913  -4.641  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.595  -3.093  -1.675  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.368  -3.471  -3.116  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.331  -2.541   0.930  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.896  -5.269  -0.681  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.647  -6.112  -0.773  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.118  -5.955   0.808  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.668  -3.898   1.817  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3    2   39    4                                                  
CONECT    4    5    3   44                                                  
CONECT    5   35    4    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8   23    9    6   45                                             
CONECT    9   10    8   46   47                                             
CONECT   10   11    9                                                       
CONECT   11   23   10   12   48                                             
CONECT   12   11   13   22                                                  
CONECT   13   14   12   49                                                  
CONECT   14   17   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   50   51   52                                             
CONECT   17   19   14   18                                                  
CONECT   18   17   53                                                       
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   54   55   56                                             
CONECT   22   12   19   57                                                  
CONECT   23    8   11   24   58                                             
CONECT   24   23   25   59   60                                             
CONECT   25   24   26                                                       
CONECT   26   33   27   25   61                                             
CONECT   27   28   26                                                       
CONECT   28   29   27   62   63                                             
CONECT   29   31   28   30   64                                             
CONECT   30   29   65                                                       
CONECT   31   33   29   32   66                                             
CONECT   32   31   67                                                       
CONECT   33   34   26   31   68                                             
CONECT   34   33   69                                                       
CONECT   35   36    5   70                                                  
CONECT   36   37   39   35                                                  
CONECT   37   36   38                                                       
CONECT   38   37   71   72   73                                             
CONECT   39   40    3   36                                                  
CONECT   40   39   74                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    4                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   11                                                            
CONECT   49   13                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   38                                                            
CONECT   72   38                                                            
CONECT   73   38                                                            
CONECT   74   40                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

RDKit          3D

74 77  0  0  0  0  0  0  0  0999 V2000
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   -0.1472   -1.5088    3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -1.5515    2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -0.5469    2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   -0.2544    4.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124    0.0567    1.7253 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8289    1.2375    2.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    2.4473    1.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    2.1296    1.0370 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6617    2.5386    3.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    2.6452    3.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    2.8072    5.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1975    0.6790    0.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3697   -3.3970    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9147   -4.1508    1.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6510    2.8473    4.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    2.5180    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    3.5422    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143    1.7592    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    2.1193    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    0.1785    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    1.0362   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    1.0926   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -0.3688   -2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -1.5199   -3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -1.9422   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -4.0078   -2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -3.4214   -4.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -2.6761   -4.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -4.9128   -4.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -3.0927   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -3.4714   -3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -2.5406    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -5.2689   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -6.1117   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -5.9551    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -3.8981    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 33 34  1  0
  2  1  1  0
 39 40  1  0
 26 33  1  0
 36 37  1  0
  3 39  2  0
 37 38  1  0
  8 23  1  0
 33 31  1  0
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  5  4  2  0
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  5  6  1  0
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  6  7  2  0
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  8  6  1  0
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 21 55  1  0
 21 56  1  0
 22 57  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄O₁₃

Average Mass

566.5560 Da

Monoisotopic Mass

566.19994 Da

IUPAC Name

(2R,3R,4S,5R)-2-{[(2S,3R,4S)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-2-(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methoxy}oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5R)-2-{[(2S,3R,4S)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-2-(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methoxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)[C@]1([H])C([H])([H])O[C@]([H])(C2=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C2[H])[C@@]1([H])C([H])([H])O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C27H34O13/c1-34-17-5-12(6-18(35-2)23(17)31)21(29)14-9-38-26(13-7-19(36-3)24(32)20(8-13)37-4)15(14)10-39-27-25(33)22(30)16(28)11-40-27/h5-8,14-16,22,25-28,30-33H,9-11H2,1-4H3/t14-,15+,16-,22+,25-,26-,27-/m1/s1

InChI Key

BYUHEXFWFLDLFX-XYFYXYIHSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Neoalsomitra integrifoliola	JEOL database	Su, D., et al, J. Nat. Prod. 71, 784 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Tetrahydrofuran lignan
7,9p-epoxylignan
Furanoid lignan
Alkyl-phenylketone
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Phenylketone
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Anisole
Benzoyl
Phenol ether
Phenoxy compound
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Oxolane
Secondary alcohol
Ketone
Ether
Dialkyl ether
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Aldehyde
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.11	ALOGPS
logP	0.039	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.67	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	137.31 m³·mol⁻¹	ChemAxon
Polarizability	55.42 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24714957

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24878844

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Su, D., et al. (2008). Su, D., et al, J. Nat. Prod. 71, 784 (2008) . J. Nat. Prod..

Showing NP-Card for (8R*,7'S*,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+ (NP0033732)

MOL for NP0033732 ((8R*,7'S*,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

3D MOL for NP0033732 ((8R*,7'S*,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

3D SDF for NP0033732 ((8R*,7'S*,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

3D-SDF for NP0033732 ((8R*,7'S*,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

PDB for NP0033732 ((8R*,7'S*,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

3D PDB for NP0033732 ((8R*,7'S*,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

SMILES for NP0033732 ((8R*,7'S*,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

INCHI for NP0033732 ((8R*,7'S*,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

Structure for NP0033732 ((8R*,7'S*,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

3D Structure for NP0033732 ((8R*,7'S*,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

Showing NP-Card for (8R,7'S,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+ (NP0033732)

MOL for NP0033732 ((8R,7'S,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

3D MOL for NP0033732 ((8R,7'S,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

3D SDF for NP0033732 ((8R,7'S,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

3D-SDF for NP0033732 ((8R,7'S,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

PDB for NP0033732 ((8R,7'S,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

3D PDB for NP0033732 ((8R,7'S,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

SMILES for NP0033732 ((8R,7'S,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

INCHI for NP0033732 ((8R,7'S,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

Structure for NP0033732 ((8R,7'S,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)

3D Structure for NP0033732 ((8R,7'S,8'R*)-5,5'-dimethoxy-7-oxolariciresinol 9'-O-beta-D-xylopyranos+)