NP-MRD: Showing NP-Card for (17RS)-17-(beta-D-glucopyranosyloxy)antidesmone (NP0025456)

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Record Information

Version

2.0

Created at

2021-06-19 17:34:44 UTC

Updated at

2021-06-29 23:50:26 UTC

NP-MRD ID

NP0025456

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(17RS)-17-(beta-D-glucopyranosyloxy)antidesmone

Provided By

JEOL Database JEOL Logo

Description

(5S)-3-methoxy-2-methyl-5-[(7R)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octyl]-1,4,5,6,7,8-hexahydroquinoline-4,8-dione belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. (17RS)-17-(beta-D-glucopyranosyloxy)antidesmone is found in Antidesma membranaceum. (17RS)-17-(beta-D-glucopyranosyloxy)antidesmone was first documented in 2001 (Buske, A., et al.). Based on a literature review very few articles have been published on (5S)-3-methoxy-2-methyl-5-[(7R)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octyl]-1,4,5,6,7,8-hexahydroquinoline-4,8-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119343D          

 74 76  0  0  0  0            999 V2000
   -5.2276    1.9059    3.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    0.6448    3.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0918   -0.4241    3.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517   -1.4587    3.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0301   -1.5169    4.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865   -2.5247    2.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567   -2.6255    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   -1.6998    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -0.5074    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    0.3771    1.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702   -1.7758   -0.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6347   -2.3034    0.4936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5277   -2.6251   -0.5195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1108   -1.4449   -1.4013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0204   -1.8490   -2.3536 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3832   -0.7676   -3.3762 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8528    0.5687   -2.7949 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0813    0.5011   -1.8733 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3286    0.0290   -2.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    1.8232   -1.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    2.0354   -0.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5167    1.9060    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    2.1045    1.3333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5178    1.8428    1.2599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1268    1.9879    2.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    3.5244    1.8327 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8558    3.7363    3.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    3.7653    1.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0874    5.1336    2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    3.4447    0.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8107    3.5490    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -2.6249   -1.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0220   -3.9867   -0.7619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0173   -3.8477    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -4.7255    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332    2.2771    2.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713    2.6175    3.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697    1.8627    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8916   -2.3993    4.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0144   -1.5861    3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0409   -0.6393    4.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5412   -3.3031    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -0.7680   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -3.2141    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -1.5698    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -3.4691   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -2.9731    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -1.0882   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -0.6189   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -2.1342   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -2.7451   -2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -1.1648   -4.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.5758   -4.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    1.2530   -3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    1.0427   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -0.1789   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -1.0030   -2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.6722   -3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    0.0853   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    1.2783    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    1.3715    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046    2.5276    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    0.8262    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    1.4948    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    4.2709    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    3.2860    3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    3.1657    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    5.3130    2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    4.1917   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742    4.4340    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776   -2.0852   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -2.7503   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -4.6119   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160   -4.4986   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 26  1  0  0  0  0
 26 28  1  0  0  0  0
 21 20  1  0  0  0  0
 30 31  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
 34 35  2  0  0  0  0
  9 10  2  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 33 32  1  0  0  0  0
 12 13  1  0  0  0  0
 30 28  1  0  0  0  0
 13 14  1  0  0  0  0
 30 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 22 23  1  0  0  0  0
 16 17  1  0  0  0  0
 33 34  1  0  0  0  0
 17 18  1  0  0  0  0
 32 11  1  0  0  0  0
 18 19  1  0  0  0  0
 11  8  1  0  0  0  0
  4  5  1  0  0  0  0
  7 34  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  2  0  0  0  0
  2  1  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 28 29  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 29 68  1  0  0  0  0
 28 67  1  1  0  0  0
 27 66  1  0  0  0  0
 26 65  1  6  0  0  0
 21 60  1  1  0  0  0
 30 69  1  6  0  0  0
 31 70  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 23 61  1  1  0  0  0
 25 64  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 11 43  1  6  0  0  0
  6 42  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  1  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
   -5.2276    1.9059    3.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    0.6448    3.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0918   -0.4241    3.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517   -1.4587    3.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0301   -1.5169    4.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865   -2.5247    2.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567   -2.6255    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   -1.6998    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -0.5074    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    0.3771    1.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702   -1.7758   -0.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6347   -2.3034    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -2.6251   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -1.4449   -1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -1.8490   -2.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -0.7676   -3.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    0.5687   -2.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    0.5011   -1.8733 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3286    0.0290   -2.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    1.8232   -1.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    2.0354   -0.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5167    1.9060    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    2.1045    1.3333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5178    1.8428    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    1.9879    2.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    3.5244    1.8327 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8558    3.7363    3.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    3.7653    1.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0874    5.1336    2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    3.4447    0.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8107    3.5490    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -2.6249   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -3.9867   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173   -3.8477    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -4.7255    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332    2.2771    2.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713    2.6175    3.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697    1.8627    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8916   -2.3993    4.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0144   -1.5861    3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0409   -0.6393    4.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5412   -3.3031    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -0.7680   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -3.2141    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -1.5698    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -3.4691   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -2.9731    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -1.0882   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -0.6189   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -2.1342   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -2.7451   -2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -1.1648   -4.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8995   -0.1789   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -1.0030   -2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.6722   -3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    0.0853   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    1.2783    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    1.3715    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046    2.5276    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    0.8262    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    1.4948    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    4.2709    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    3.2860    3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    3.1657    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    5.3130    2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    4.1917   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742    4.4340    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776   -2.0852   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -2.7503   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -4.6119   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160   -4.4986   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 26  1  0
 26 28  1  0
 21 20  1  0
 30 31  1  0
  7  6  1  0
  8  9  1  0
  9  3  1  0
  3  4  2  0
  4  6  1  0
 34 35  2  0
  9 10  2  0
 24 25  1  0
 11 12  1  0
 33 32  1  0
 12 13  1  0
 30 28  1  0
 13 14  1  0
 30 21  1  0
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 33 34  1  0
 17 18  1  0
 32 11  1  0
 18 19  1  0
 11  8  1  0
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  7 34  1  0
  3  2  1  0
  7  8  2  0
  2  1  1  0
 18 20  1  0
 21 22  1  0
 28 29  1  0
 23 24  1  0
 26 27  1  0
 29 68  1  0
 28 67  1  1
 27 66  1  0
 26 65  1  6
 21 60  1  1
 30 69  1  6
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 23 61  1  1
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 33 73  1  0
 33 74  1  0
 32 71  1  0
 32 72  1  0
 11 43  1  6
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 18 56  1  1
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  5 39  1  0
  5 40  1  0
  5 41  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652306192119343D          

 74 76  0  0  0  0            999 V2000
   -5.2276    1.9059    3.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    0.6448    3.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0918   -0.4241    3.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517   -1.4587    3.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0301   -1.5169    4.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865   -2.5247    2.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567   -2.6255    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   -1.6998    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -0.5074    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    0.3771    1.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702   -1.7758   -0.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6347   -2.3034    0.4936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5277   -2.6251   -0.5195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1108   -1.4449   -1.4013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0204   -1.8490   -2.3536 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3832   -0.7676   -3.3762 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8528    0.5687   -2.7949 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0813    0.5011   -1.8733 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3286    0.0290   -2.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    1.8232   -1.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    2.0354   -0.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5167    1.9060    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    2.1045    1.3333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5178    1.8428    1.2599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1268    1.9879    2.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    3.5244    1.8327 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8558    3.7363    3.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    3.7653    1.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0874    5.1336    2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    3.4447    0.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8107    3.5490    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -2.6249   -1.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0220   -3.9867   -0.7619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0173   -3.8477    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -4.7255    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332    2.2771    2.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713    2.6175    3.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697    1.8627    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8916   -2.3993    4.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0144   -1.5861    3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0409   -0.6393    4.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5412   -3.3031    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -0.7680   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -3.2141    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -1.5698    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -3.4691   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -2.9731    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -1.0882   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -0.6189   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -2.1342   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -2.7451   -2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -1.1648   -4.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.5758   -4.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    1.2530   -3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    1.0427   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -0.1789   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -1.0030   -2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.6722   -3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    0.0853   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    1.2783    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    1.3715    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046    2.5276    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    0.8262    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    1.4948    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    4.2709    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    3.2860    3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    3.1657    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    5.3130    2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    4.1917   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742    4.4340    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776   -2.0852   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -2.7503   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -4.6119   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160   -4.4986   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 26  1  0  0  0  0
 26 28  1  0  0  0  0
 21 20  1  0  0  0  0
 30 31  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
 34 35  2  0  0  0  0
  9 10  2  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 33 32  1  0  0  0  0
 12 13  1  0  0  0  0
 30 28  1  0  0  0  0
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 30 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 32 11  1  0  0  0  0
 18 19  1  0  0  0  0
 11  8  1  0  0  0  0
  4  5  1  0  0  0  0
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  3  2  1  0  0  0  0
  7  8  2  0  0  0  0
  2  1  1  0  0  0  0
 18 20  1  0  0  0  0
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 11 43  1  6  0  0  0
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 19 59  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C3=C(N([H])C(=C(OC([H])([H])[H])C3=O)C([H])([H])[H])C(=O)C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H39NO9/c1-13(34-25-23(32)22(31)20(29)17(12-27)35-25)8-6-4-5-7-9-15-10-11-16(28)19-18(15)21(30)24(33-3)14(2)26-19/h13,15,17,20,22-23,25,27,29,31-32H,4-12H2,1-3H3,(H,26,30)/t13-,15+,17-,20-,22+,23-,25-/m1/s1

> <INCHI_KEY>
ZYDTZHBLMHSFMI-RJFJREKVSA-N

> <FORMULA>
C25H39NO9

> <MOLECULAR_WEIGHT>
497.585

> <EXACT_MASS>
497.26248184

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.01186685112277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-3-methoxy-2-methyl-5-[(7R)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octyl]-1,4,5,6,7,8-hexahydroquinoline-4,8-dione

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.0949317060000001

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210596334871042

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4257142178621915

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835402761526

> <JCHEM_POLAR_SURFACE_AREA>
154.78

> <JCHEM_REFRACTIVITY>
129.10770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-3-methoxy-2-methyl-5-[(7R)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octyl]-1,5,6,7-tetrahydroquinoline-4,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
   -5.2276    1.9059    3.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    0.6448    3.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0918   -0.4241    3.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517   -1.4587    3.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0301   -1.5169    4.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865   -2.5247    2.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567   -2.6255    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   -1.6998    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -0.5074    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    0.3771    1.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702   -1.7758   -0.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6347   -2.3034    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -2.6251   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -1.4449   -1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -1.8490   -2.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -0.7676   -3.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    0.5687   -2.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    0.5011   -1.8733 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3286    0.0290   -2.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    1.8232   -1.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    2.0354   -0.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5167    1.9060    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    2.1045    1.3333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5178    1.8428    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    1.9879    2.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    3.5244    1.8327 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8558    3.7363    3.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    3.7653    1.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0874    5.1336    2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    3.4447    0.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8107    3.5490    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -2.6249   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -3.9867   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173   -3.8477    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -4.7255    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8026   -0.7680   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -3.2141    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -1.5698    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3496   -2.9731    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4162    1.2783    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -5.228   1.906   3.223  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.139   0.645   3.881  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.092  -0.424   3.002  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.952  -1.459   3.108  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.030  -1.517   4.156  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.886  -2.525   2.240  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.957  -2.626   1.235  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.008  -1.700   1.019  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.024  -0.507   1.931  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.178   0.377   1.806  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.970  -1.776  -0.082  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.635  -2.303   0.494  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.528  -2.625  -0.520  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.111  -1.445  -1.401  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.020  -1.849  -2.354  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.383  -0.768  -3.376  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.853   0.569  -2.795  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.081   0.501  -1.873  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.329   0.029  -2.614  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.363   1.823  -1.393  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.936   2.035  -0.042  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.517   1.906   0.024  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.988   2.104   1.333  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.518   1.843   1.260  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.127   1.988   2.539  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.288   3.524   1.833  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.856   3.736   3.183  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.797   3.765   1.783  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.087   5.134   2.117  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.379   3.445   0.405  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.811   3.549   0.491  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.533  -2.625  -1.236  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.022  -3.987  -0.762  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.017  -3.848   0.367  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.846  -4.726   0.614  0.00  0.00           O+0
HETATM   36  H   UNK     0      -4.233   2.277   2.962  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.671   2.618   3.926  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.870   1.863   2.336  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.892  -2.399   4.790  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.014  -1.586   3.680  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.041  -0.639   4.809  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.541  -3.303   2.331  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.803  -0.768  -0.483  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.819  -3.214   1.079  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.242  -1.570   1.210  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.835  -3.469  -1.148  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.350  -2.973   0.041  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.965  -1.088  -1.987  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.218  -0.619  -0.764  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.907  -2.134  -1.777  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.716  -2.745  -2.909  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.154  -1.165  -4.047  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.507  -0.576  -4.009  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.072   1.253  -3.626  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.017   1.043  -2.268  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.900  -0.179  -1.033  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.229  -1.003  -2.961  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.542   0.672  -3.474  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.203   0.085  -1.956  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.416   1.278   0.593  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.423   1.371   2.026  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.005   2.528   0.557  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.693   0.826   0.895  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.978   1.495   2.462  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.781   4.271   1.209  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.016   3.286   3.269  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.302   3.166   2.551  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.549   5.313   2.916  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.054   4.192  -0.329  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.974   4.434   0.873  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.378  -2.085  -1.687  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.799  -2.750  -2.038  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.192  -4.612  -0.417  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.516  -4.499  -1.595  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3    9    4    2                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4   39   40   41                                             
CONECT    6    7    4   42                                                  
CONECT    7    6   34    8                                                  
CONECT    8    9   11    7                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9                                                            
CONECT   11   12   32    8   43                                             
CONECT   12   11   13   44   45                                             
CONECT   13   12   14   46   47                                             
CONECT   14   13   15   48   49                                             
CONECT   15   14   16   50   51                                             
CONECT   16   15   17   52   53                                             
CONECT   17   16   18   54   55                                             
CONECT   18   17   19   20   56                                             
CONECT   19   18   57   58   59                                             
CONECT   20   21   18                                                       
CONECT   21   20   30   22   60                                             
CONECT   22   23   21                                                       
CONECT   23   26   22   24   61                                             
CONECT   24   25   23   62   63                                             
CONECT   25   24   64                                                       
CONECT   26   23   28   27   65                                             
CONECT   27   26   66                                                       
CONECT   28   26   30   29   67                                             
CONECT   29   28   68                                                       
CONECT   30   31   28   21   69                                             
CONECT   31   30   70                                                       
CONECT   32   33   11   71   72                                             
CONECT   33   32   34   73   74                                             
CONECT   34   35   33    7                                                  
CONECT   35   34                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
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   -0.9647   -1.0882   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -0.6189   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -2.1342   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -2.7451   -2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -1.1648   -4.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.5758   -4.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    1.2530   -3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    1.0427   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -0.1789   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -1.0030   -2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.6722   -3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    0.0853   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    1.2783    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    1.3715    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046    2.5276    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    0.8262    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    1.4948    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    4.2709    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    3.2860    3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    3.1657    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    5.3130    2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    4.1917   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742    4.4340    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776   -2.0852   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -2.7503   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -4.6119   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160   -4.4986   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 26  1  0
 26 28  1  0
 21 20  1  0
 30 31  1  0
  7  6  1  0
  8  9  1  0
  9  3  1  0
  3  4  2  0
  4  6  1  0
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  9 10  2  0
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  4  5  1  0
  7 34  1  0
  3  2  1  0
  7  8  2  0
  2  1  1  0
 18 20  1  0
 21 22  1  0
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  6 42  1  0
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  5 40  1  0
  5 41  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₉NO₉

Average Mass

497.5850 Da

Monoisotopic Mass

497.26248 Da

IUPAC Name

(5S)-3-methoxy-2-methyl-5-[(7R)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octyl]-1,4,5,6,7,8-hexahydroquinoline-4,8-dione

Traditional Name

(5S)-3-methoxy-2-methyl-5-[(7R)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octyl]-1,5,6,7-tetrahydroquinoline-4,8-dione

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C3=C(N([H])C(=C(OC([H])([H])[H])C3=O)C([H])([H])[H])C(=O)C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C25H39NO9/c1-13(34-25-23(32)22(31)20(29)17(12-27)35-25)8-6-4-5-7-9-15-10-11-16(28)19-18(15)21(30)24(33-3)14(2)26-19/h13,15,17,20,22-23,25,27,29,31-32H,4-12H2,1-3H3,(H,26,30)/t13-,15+,17-,20-,22+,23-,25-/m1/s1

InChI Key

ZYDTZHBLMHSFMI-RJFJREKVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Antidesma membranaceum	JEOL database	Buske, A., et al, Eur. J. Org. Chem. 2001, 3537

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Methylpyridine
Monosaccharide
Pyridine
Oxane
Heteroaromatic compound
Vinylogous amide
Ketone
Secondary alcohol
Acetal
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Aldehyde
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.72	ALOGPS
logP	1.09	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	154.78 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	129.11 m³·mol⁻¹	ChemAxon
Polarizability	54.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

10241287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21605927

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Buske, A., et al. (2001). Buske, A., et al, Eur. J. Org. Chem. 2001, 3537. Eur. J. Org. Chem..

Showing NP-Card for (17RS)-17-(beta-D-glucopyranosyloxy)antidesmone (NP0025456)

MOL for NP0025456 ((17RS)-17-(beta-D-glucopyranosyloxy)antidesmone)

3D MOL for NP0025456 ((17RS)-17-(beta-D-glucopyranosyloxy)antidesmone)

3D SDF for NP0025456 ((17RS)-17-(beta-D-glucopyranosyloxy)antidesmone)

3D-SDF for NP0025456 ((17RS)-17-(beta-D-glucopyranosyloxy)antidesmone)

PDB for NP0025456 ((17RS)-17-(beta-D-glucopyranosyloxy)antidesmone)

3D PDB for NP0025456 ((17RS)-17-(beta-D-glucopyranosyloxy)antidesmone)

SMILES for NP0025456 ((17RS)-17-(beta-D-glucopyranosyloxy)antidesmone)

INCHI for NP0025456 ((17RS)-17-(beta-D-glucopyranosyloxy)antidesmone)

Structure for NP0025456 ((17RS)-17-(beta-D-glucopyranosyloxy)antidesmone)

3D Structure for NP0025456 ((17RS)-17-(beta-D-glucopyranosyloxy)antidesmone)