NP-MRD: Showing NP-Card for (7S,7'R,8R,8'S)-7'-butoxy-7,9'-epoxy-4,4',9-trihydroxy-3,3'-dimethoxylign+ (NP0041714)

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Record Information

Version

2.0

Created at

2021-06-20 23:33:55 UTC

Updated at

2021-06-30 00:16:23 UTC

NP-MRD ID

NP0041714

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7S,7'R,8R,8'S)-7'-butoxy-7,9'-epoxy-4,4',9-trihydroxy-3,3'-dimethoxylign+

Provided By

JEOL Database JEOL Logo

Description

(7S,7'R,8R,8'S)-7'-butoxy-7,9'-epoxy-4,4',9-trihydroxy-3,3'-dimethoxylign+ is found in Anemone rivularis var. flore-minore. (7S,7'R,8R,8'S)-7'-butoxy-7,9'-epoxy-4,4',9-trihydroxy-3,3'-dimethoxylign+ was first documented in 2012 (Ding, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101333D          

 84 87  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -1.6337   -5.3327    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -8.0470    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731   -6.3955   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -8.0812   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -6.8143   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -4.6527   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.7499   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    0.3833    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.9794    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    1.3389    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643    3.6492    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    5.6599    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    4.7965   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431    3.1838   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    4.3699   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    5.5844    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    3.1192    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    2.7842    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767    1.7821   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -0.0509    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 20  1  0
 20 21  2  0
 23 24  1  0
 35 36  1  0
 25 26  1  0
 16 29  1  0
 26 27  1  0
 32 41  1  0
 29 30  1  0
 30 31  1  0
 41 39  1  0
 16  6  1  0
 39 37  1  0
  6  7  1  0
 37 34  1  0
  7 15  2  0
 34 33  1  0
 15 12  1  0
 29 19  1  0
 12 10  2  0
 19 18  1  0
 10  9  1  0
 18 17  1  0
  9  8  2  0
  8  7  1  0
 17 16  1  0
  6  5  1  0
 33 32  1  0
  5  4  1  0
  4  3  1  0
 21 22  1  0
  3  2  1  0
 37 38  1  0
  2  1  1  0
 22 23  2  0
 16 60  1  6
 39 40  1  0
 29 71  1  1
 23 25  1  0
 12 13  1  0
 41 42  1  0
 10 11  1  0
 25 28  2  0
 13 14  1  0
 19 20  1  0
 34 35  1  0
 32 31  1  0
 32 74  1  1
 37 79  1  6
 38 80  1  0
 39 81  1  1
 40 82  1  0
 41 83  1  6
 42 84  1  0
 35 76  1  0
 35 77  1  0
 34 75  1  1
 36 78  1  0
 19 63  1  6
 17 61  1  0
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 28 70  1  0
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 27 67  1  0
 27 68  1  0
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 30 72  1  0
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  6 52  1  6
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  4 50  1  0
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  3 48  1  0
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  2 46  1  0
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  1 43  1  0
  1 44  1  0
  1 45  1  0
 11 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
M  END


  Mrv1652306212101333D          

 84 87  0  0  0  0            999 V2000
   -5.5995   -0.9072    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737    0.0736    1.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1983    0.4413    0.0420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3256    1.4848   -0.6577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9677    1.0601   -0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    0.1592   -1.9226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8173    0.9177   -3.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    0.3873   -4.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882    1.0623   -5.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173    2.2699   -5.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805    2.9135   -6.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979    2.8311   -4.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    4.0312   -4.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    4.7293   -3.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    2.1448   -3.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941   -0.5473   -1.7618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2220   -1.6716   -2.7683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2622   -2.5770   -2.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -2.3695   -0.8004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2791   -3.7215   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -3.9243    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605   -5.1804    1.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -6.2394    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290   -7.4585    1.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -6.0794   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -7.2112   -0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -7.0974   -1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -4.8193   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -1.2897   -0.4356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7224   -0.3947    0.7145 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5512    0.1795    0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393    1.4357    1.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0285    2.4320    0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    3.7242    1.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8295    4.6746    0.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1502    4.1287    0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    4.2054    0.9739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7064    5.4467    1.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    3.1560    1.6119 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8350    3.5604    1.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    1.7818    0.9869 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0404    0.8158    1.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6947   -1.8352    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051   -1.1581    3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5985   -0.4794    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    0.9769    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -0.3778    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158    0.8408    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641   -0.4680   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014    2.3914   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    1.7686   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -0.6028   -1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -0.5571   -4.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434    0.6538   -6.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    3.7261   -6.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    5.6983   -4.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    4.1903   -3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    4.9192   -3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    2.5381   -2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    0.1731   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670   -1.3155   -3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -2.2340   -2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -2.0110   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -3.1190    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   -5.3327    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -8.0470    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731   -6.3955   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -8.0812   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -6.8143   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -4.6527   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.7499   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    0.3833    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.9794    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    1.3389    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643    3.6492    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    5.6599    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    4.7965   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431    3.1838   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    4.3699   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    5.5844    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    3.1192    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    2.7842    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767    1.7821   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -0.0509    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 20  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 35 36  1  0  0  0  0
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 16 29  1  0  0  0  0
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 41 39  1  0  0  0  0
 16  6  1  0  0  0  0
 39 37  1  0  0  0  0
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 37 34  1  0  0  0  0
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 15 12  1  0  0  0  0
 29 19  1  0  0  0  0
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 10  9  1  0  0  0  0
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 17 16  1  0  0  0  0
  6  5  1  0  0  0  0
 33 32  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 21 22  1  0  0  0  0
  3  2  1  0  0  0  0
 37 38  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  2  0  0  0  0
 16 60  1  6  0  0  0
 39 40  1  0  0  0  0
 29 71  1  1  0  0  0
 23 25  1  0  0  0  0
 12 13  1  0  0  0  0
 41 42  1  0  0  0  0
 10 11  1  0  0  0  0
 25 28  2  0  0  0  0
 13 14  1  0  0  0  0
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 34 35  1  0  0  0  0
 32 31  1  0  0  0  0
 32 74  1  1  0  0  0
 37 79  1  6  0  0  0
 38 80  1  0  0  0  0
 39 81  1  1  0  0  0
 40 82  1  0  0  0  0
 41 83  1  6  0  0  0
 42 84  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 34 75  1  1  0  0  0
 36 78  1  0  0  0  0
 19 63  1  6  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
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 22 65  1  0  0  0  0
 28 70  1  0  0  0  0
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 27 67  1  0  0  0  0
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 27 69  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
  6 52  1  6  0  0  0
 15 59  1  0  0  0  0
  9 54  1  0  0  0  0
  8 53  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  2 46  1  0  0  0  0
  2 47  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 11 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041714

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O12/c1-4-5-10-39-28(16-6-8-20(32)22(11-16)37-2)18-14-40-29(17-7-9-21(33)23(12-17)38-3)19(18)15-41-30-27(36)26(35)25(34)24(13-31)42-30/h6-9,11-12,18-19,24-36H,4-5,10,13-15H2,1-3H3/t18-,19+,24-,25-,26+,27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
HWAZEHUCWXAHOY-ITHSZNRFSA-N

> <FORMULA>
C30H42O12

> <MOLECULAR_WEIGHT>
594.654

> <EXACT_MASS>
594.267626792

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
62.676260536414226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,3R,4S)-4-[(R)-butoxy(4-hydroxy-3-methoxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.3122458476666676

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.208532812388835

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.608630498891218

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411848666

> <JCHEM_POLAR_SURFACE_AREA>
176.76

> <JCHEM_REFRACTIVITY>
149.64840000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,3R,4S)-4-[(R)-butoxy(4-hydroxy-3-methoxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
   -5.5995   -0.9072    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737    0.0736    1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1983    0.4413    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256    1.4848   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    1.0601   -0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    0.1592   -1.9226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8173    0.9177   -3.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0285    2.4320    0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    3.7242    1.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8295    4.6746    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    4.1287    0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    4.2054    0.9739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7064    5.4467    1.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    3.1560    1.6119 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8350    3.5604    1.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    1.7818    0.9869 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0404    0.8158    1.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6947   -1.8352    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5985   -0.4794    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6804   -0.3778    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158    0.8408    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641   -0.4680   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014    2.3914   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    1.7686   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -0.6028   -1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -0.5571   -4.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434    0.6538   -6.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    3.7261   -6.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    5.6983   -4.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    4.1903   -3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    4.9192   -3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    2.5381   -2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    0.1731   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670   -1.3155   -3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -2.2340   -2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -2.0110   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -3.1190    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   -5.3327    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -8.0470    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731   -6.3955   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -8.0812   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -6.8143   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -4.6527   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.7499   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    0.3833    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.9794    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    1.3389    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643    3.6492    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    5.6599    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    4.7965   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431    3.1838   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    4.3699   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    5.5844    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    3.1192    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    2.7842    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767    1.7821   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -0.0509    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 20  1  0
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 23 24  1  0
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 16 29  1  0
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 21 22  1  0
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 37 38  1  0
  2  1  1  0
 22 23  2  0
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 27 68  1  0
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 30 72  1  0
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  4 50  1  0
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 14 56  1  0
 14 57  1  0
 14 58  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.599  -0.907   2.133  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.674   0.074   1.430  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.198   0.441   0.042  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.326   1.485  -0.658  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.968   1.060  -0.824  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.758   0.159  -1.923  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.817   0.918  -3.241  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.542   0.387  -4.323  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.588   1.062  -5.541  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.917   2.270  -5.674  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.981   2.914  -6.881  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.198   2.831  -4.614  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.597   4.031  -4.894  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.040   4.729  -3.786  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.143   2.145  -3.401  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.394  -0.547  -1.762  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.222  -1.672  -2.768  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.262  -2.577  -2.226  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.161  -2.369  -0.800  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.279  -3.721  -0.110  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.014  -3.924   1.069  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.061  -5.180   1.677  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.366  -6.239   1.113  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.429  -7.458   1.731  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.384  -6.079  -0.054  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.020  -7.211  -0.496  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.738  -7.097  -1.719  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.428  -4.819  -0.653  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.196  -1.290  -0.436  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.722  -0.395   0.715  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.551   0.180   0.412  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.739   1.436   1.068  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.029   2.432   0.399  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.098   3.724   1.018  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.830   4.675   0.257  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.150   4.129   0.216  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.554   4.205   0.974  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.706   5.447   1.662  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.468   3.156   1.612  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.835   3.560   1.437  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.236   1.782   0.987  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.040   0.816   1.680  0.00  0.00           O+0
HETATM   43  H   UNK     0      -5.695  -1.835   1.560  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.205  -1.158   3.122  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.598  -0.479   2.264  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.574   0.977   2.043  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.680  -0.378   1.351  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.216   0.841   0.129  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.264  -0.468  -0.565  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.301   2.391  -0.044  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.767   1.769  -1.619  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.546  -0.603  -1.902  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.073  -0.557  -4.226  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.143   0.654  -6.380  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.452   3.726  -6.758  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.682   5.698  -4.148  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.180   4.190  -3.375  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.795   4.919  -3.017  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.586   2.538  -2.555  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.575   0.173  -1.887  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.867  -1.315  -3.740  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.149  -2.234  -2.925  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.860  -2.011  -0.624  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.566  -3.119   1.543  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.634  -5.333   2.587  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.119  -8.047   1.176  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.573  -6.396  -1.621  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.157  -8.081  -1.952  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.075  -6.814  -2.543  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.006  -4.653  -1.558  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.153  -1.750  -0.160  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.462   0.383   0.923  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.606  -0.979   1.633  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.427   1.339   2.117  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.264   3.649   2.052  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.877   5.660   0.730  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.500   4.797  -0.779  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.043   3.184  -0.024  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.868   4.370  -0.065  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.673   5.584   1.736  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.307   3.119   2.697  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.368   2.784   1.707  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.577   1.782  -0.056  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.787  -0.051   1.304  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1   46   47                                             
CONECT    3    4    2   48   49                                             
CONECT    4    5    3   50   51                                             
CONECT    5    6    4                                                       
CONECT    6   16    7    5   52                                             
CONECT    7    6   15    8                                                  
CONECT    8    9    7   53                                                  
CONECT    9   10    8   54                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   55                                                       
CONECT   12   15   10   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   56   57   58                                             
CONECT   15    7   12   59                                                  
CONECT   16   29    6   17   60                                             
CONECT   17   18   16   61   62                                             
CONECT   18   19   17                                                       
CONECT   19   29   18   20   63                                             
CONECT   20   28   21   19                                                  
CONECT   21   20   22   64                                                  
CONECT   22   21   23   65                                                  
CONECT   23   24   22   25                                                  
CONECT   24   23   66                                                       
CONECT   25   26   23   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   67   68   69                                             
CONECT   28   20   25   70                                                  
CONECT   29   16   30   19   71                                             
CONECT   30   29   31   72   73                                             
CONECT   31   30   32                                                       
CONECT   32   41   33   31   74                                             
CONECT   33   34   32                                                       
CONECT   34   37   33   35   75                                             
CONECT   35   36   34   76   77                                             
CONECT   36   35   78                                                       
CONECT   37   39   34   38   79                                             
CONECT   38   37   80                                                       
CONECT   39   41   37   40   81                                             
CONECT   40   39   82                                                       
CONECT   41   32   39   42   83                                             
CONECT   42   41   84                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   11                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   19                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   24                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END

RDKit          3D

84 87  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₁₂

Average Mass

594.6540 Da

Monoisotopic Mass

594.26763 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2S,3R,4S)-4-[(R)-butoxy(4-hydroxy-3-methoxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(2S,3R,4S)-4-[(R)-butoxy(4-hydroxy-3-methoxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H42O12/c1-4-5-10-39-28(16-6-8-20(32)22(11-16)37-2)18-14-40-29(17-7-9-21(33)23(12-17)38-3)19(18)15-41-30-27(36)26(35)25(34)24(13-31)42-30/h6-9,11-12,18-19,24-36H,4-5,10,13-15H2,1-3H3/t18-,19+,24-,25-,26+,27-,28+,29-,30-/m1/s1

InChI Key

HWAZEHUCWXAHOY-ITHSZNRFSA-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
Anemone rivularis var. flore-minore	JEOL database	Ding, Y., et al, Phytochem. Lett. 5, 668 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.73	ALOGPS
logP	1.31	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.76 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	149.65 m³·mol⁻¹	ChemAxon
Polarizability	62.68 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

Ding, Y., et al. (2012). Ding, Y., et al, Phytochem. Lett. 5, 668 (2012). Phytochem..

Showing NP-Card for (7S,7'R,8R,8'S)-7'-butoxy-7,9'-epoxy-4,4',9-trihydroxy-3,3'-dimethoxylign+ (NP0041714)

MOL for NP0041714 ((7S,7'R,8R,8'S)-7'-butoxy-7,9'-epoxy-4,4',9-trihydroxy-3,3'-dimethoxylign+)

3D MOL for NP0041714 ((7S,7'R,8R,8'S)-7'-butoxy-7,9'-epoxy-4,4',9-trihydroxy-3,3'-dimethoxylign+)

3D SDF for NP0041714 ((7S,7'R,8R,8'S)-7'-butoxy-7,9'-epoxy-4,4',9-trihydroxy-3,3'-dimethoxylign+)

3D-SDF for NP0041714 ((7S,7'R,8R,8'S)-7'-butoxy-7,9'-epoxy-4,4',9-trihydroxy-3,3'-dimethoxylign+)

PDB for NP0041714 ((7S,7'R,8R,8'S)-7'-butoxy-7,9'-epoxy-4,4',9-trihydroxy-3,3'-dimethoxylign+)

3D PDB for NP0041714 ((7S,7'R,8R,8'S)-7'-butoxy-7,9'-epoxy-4,4',9-trihydroxy-3,3'-dimethoxylign+)

SMILES for NP0041714 ((7S,7'R,8R,8'S)-7'-butoxy-7,9'-epoxy-4,4',9-trihydroxy-3,3'-dimethoxylign+)

INCHI for NP0041714 ((7S,7'R,8R,8'S)-7'-butoxy-7,9'-epoxy-4,4',9-trihydroxy-3,3'-dimethoxylign+)

Structure for NP0041714 ((7S,7'R,8R,8'S)-7'-butoxy-7,9'-epoxy-4,4',9-trihydroxy-3,3'-dimethoxylign+)

3D Structure for NP0041714 ((7S,7'R,8R,8'S)-7'-butoxy-7,9'-epoxy-4,4',9-trihydroxy-3,3'-dimethoxylign+)