NP-MRD: Showing NP-Card for [(2r,3r,4s,5s,6r)-2-{[(3s,4ar,6ar,6br,8ar,11s,12s,12as,12br,14ar,14br)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-hexadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid (NP0143673)

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Record Information

Version

2.0

Created at

2022-09-01 22:29:51 UTC

Updated at

2022-09-01 22:29:51 UTC

NP-MRD ID

NP0143673

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4s,5s,6r)-2-{[(3s,4ar,6ar,6br,8ar,11s,12s,12as,12br,14ar,14br)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-hexadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

Description

Eclalbasaponin X belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. [(2r,3r,4s,5s,6r)-2-{[(3s,4ar,6ar,6br,8ar,11s,12s,12as,12br,14ar,14br)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-hexadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid is found in Eclipta alba. Based on a literature review very few articles have been published on Eclalbasaponin X.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200292D          

 48 53  0  0  1  0            999 V2000
    1.5395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -5.2520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3977   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -2.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  6  0  0  0
M  END

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
   -4.9541   -0.6440    2.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -0.1090    1.4453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9083   -0.3122    0.1962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6743    0.4613   -0.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9472    0.9135    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    1.7115    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922    0.8055   -0.0977 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5812    1.1730   -0.2125 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7993    2.5883   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    0.9650    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    1.0087    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    0.0798    0.2897 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6116    0.5935    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -0.1504    0.8184 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0798    0.6588    1.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327    0.1648    2.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4176    1.1100    2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1560    2.3494    2.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776   -1.2429    2.0350 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8172   -2.1275    2.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5327   -1.5701    0.5832 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7709   -1.6843   -0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366   -0.5676   -0.1337 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1132   -1.2401   -1.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580   -0.6312   -2.6730 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.2138   -0.9816   -2.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -1.2665   -3.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5993    1.0275   -2.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -0.0454   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -1.4609   -1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    0.8724   -2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    0.1270   -1.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6797    0.2297   -2.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.2582   -2.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    0.5300   -1.3832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0218    1.7547   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -0.3254   -1.0029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4106   -1.5904   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -0.6731   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532    0.0388   -2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -0.0432   -1.0355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5113    1.2864   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2800    1.4263   -2.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8182   -1.1247   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7196   -0.8949    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9911   -0.8495    1.4037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7977   -2.2893    1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8372   -0.2301    2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4960    0.1794    3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596   -1.4533    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768   -1.1039    3.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896    0.9691    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -1.4106    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277    1.4050   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779    1.6929    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600    0.1560    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    1.9684    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    2.6715    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -0.1833    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    3.1940   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    2.8275   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    3.0905    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    0.0038    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    1.7867    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    0.7429    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    2.0559    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -0.8864    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -1.0840    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0755    0.1682    3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6830    1.2249    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    0.7201    2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203    2.6093    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6411   -1.4073    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293   -2.9862    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0350   -2.5696    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   -2.6079    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388    0.2754   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    1.5063   -2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -1.4934   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -1.9843   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -2.0474   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    1.4890   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    0.2476   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842    1.4855   -2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737   -0.8520   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -0.4412   -3.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    1.2487   -2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -1.3330   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -0.0554   -3.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    1.4425   -3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    2.5028   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    2.2352   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -1.5608    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -1.9295   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -2.4616   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -1.7790   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -0.5108   -3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469   -0.5019   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    1.0824   -2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0690    1.4029    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722    2.1390   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2870    2.3558   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4263   -0.9749   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3901   -2.1417   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4487   -0.0727   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3798   -1.8174    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658   -2.6417    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47109  1  0
 48110  1  0
M  END


  Mrv1652309022200292D          

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    7.7270   -0.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8375   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3977   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -2.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 13  1  6  0  0  0
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 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0143673

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6OS(O)(=O)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O11S/c1-20-26-21-8-9-24-32(4)12-11-25(46-30-29(47-48(42,43)44)28(40)27(39)22(18-37)45-30)31(2,3)23(32)10-13-34(24,6)33(21,5)14-16-36(26,19-38)17-15-35(20,7)41/h20-30,37-41H,8-19H2,1-7H3,(H,42,43,44)/t20-,21+,22+,23-,24+,25-,26+,27+,28-,29+,30-,32-,33+,34+,35-,36-/m0/s1

> <INCHI_KEY>
GTJOSBALQPHYFB-WUXCJZQPSA-N

> <FORMULA>
C36H62O11S

> <MOLECULAR_WEIGHT>
702.94

> <EXACT_MASS>
702.40128399

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.9533110791213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,6aR,6bR,8aR,11S,12S,12aS,12bR,14aR,14bR)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-docosahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.8423182851080215

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.68985812960214

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7713578187163987

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5482699467089002

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
176.99270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,6aR,6bR,8aR,11S,12S,12aS,12bR,14aR,14bR)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-hexadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       2.874  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.654  -3.135   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.424  -1.802   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      15.964  -9.804   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0      14.630  -9.034   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      17.297 -10.574   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      15.194 -11.137   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.742  -6.320   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.510  -5.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   35                                                  
CONECT    8    7    9   10   32                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   14   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   12   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29    8   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    7   36   37                                             
CONECT   36   35                                                            
CONECT   37   35    4   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    3   42   44                                             
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45    2   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₂O₁₁S

Average Mass

702.9400 Da

Monoisotopic Mass

702.40128 Da

IUPAC Name

[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,6aR,6bR,8aR,11S,12S,12aS,12bR,14aR,14bR)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-docosahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

Traditional Name

[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,6aR,6bR,8aR,11S,12S,12aS,12bR,14aR,14bR)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-hexadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6OS(O)(=O)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC[C@]1(C)O

InChI Identifier

InChI=1S/C36H62O11S/c1-20-26-21-8-9-24-32(4)12-11-25(46-30-29(47-48(42,43)44)28(40)27(39)22(18-37)45-30)31(2,3)23(32)10-13-34(24,6)33(21,5)14-16-36(26,19-38)17-15-35(20,7)41/h20-30,37-41H,8-19H2,1-7H3,(H,42,43,44)/t20-,21+,22+,23-,24+,25-,26+,27+,28-,29+,30-,32-,33+,34+,35-,36-/m0/s1

InChI Key

GTJOSBALQPHYFB-WUXCJZQPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eclipta alba	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.53	ALOGPS
logP	1.84	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-0.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	176.99 m³·mol⁻¹	ChemAxon
Polarizability	77.95 Å³	ChemAxon
Number of Rings	6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102446074

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4s,5s,6r)-2-{[(3s,4ar,6ar,6br,8ar,11s,12s,12as,12br,14ar,14br)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-hexadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid (NP0143673)

MOL for NP0143673 ([(2r,3r,4s,5s,6r)-2-{[(3s,4ar,6ar,6br,8ar,11s,12s,12as,12br,14ar,14br)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-hexadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

3D MOL for NP0143673 ([(2r,3r,4s,5s,6r)-2-{[(3s,4ar,6ar,6br,8ar,11s,12s,12as,12br,14ar,14br)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-hexadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

3D SDF for NP0143673 ([(2r,3r,4s,5s,6r)-2-{[(3s,4ar,6ar,6br,8ar,11s,12s,12as,12br,14ar,14br)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-hexadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

3D-SDF for NP0143673 ([(2r,3r,4s,5s,6r)-2-{[(3s,4ar,6ar,6br,8ar,11s,12s,12as,12br,14ar,14br)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-hexadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

PDB for NP0143673 ([(2r,3r,4s,5s,6r)-2-{[(3s,4ar,6ar,6br,8ar,11s,12s,12as,12br,14ar,14br)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-hexadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

3D PDB for NP0143673 ([(2r,3r,4s,5s,6r)-2-{[(3s,4ar,6ar,6br,8ar,11s,12s,12as,12br,14ar,14br)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-hexadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

SMILES for NP0143673 ([(2r,3r,4s,5s,6r)-2-{[(3s,4ar,6ar,6br,8ar,11s,12s,12as,12br,14ar,14br)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-hexadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

INCHI for NP0143673 ([(2r,3r,4s,5s,6r)-2-{[(3s,4ar,6ar,6br,8ar,11s,12s,12as,12br,14ar,14br)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-hexadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

Structure for NP0143673 ([(2r,3r,4s,5s,6r)-2-{[(3s,4ar,6ar,6br,8ar,11s,12s,12as,12br,14ar,14br)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-hexadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

3D Structure for NP0143673 ([(2r,3r,4s,5s,6r)-2-{[(3s,4ar,6ar,6br,8ar,11s,12s,12as,12br,14ar,14br)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-hexadecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)