NP-MRD: Showing NP-Card for [(3s,4ar,6ar,6bs,8r,8ar,12as,14ar,14br)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid (NP0273140)

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Record Information

Version

1.0

Created at

2022-09-08 20:04:46 UTC

Updated at

2022-09-08 20:04:46 UTC

NP-MRD ID

NP0273140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3s,4ar,6ar,6bs,8r,8ar,12as,14ar,14br)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid

Description

3Beta-(Sulfooxy)-16alpha-hydroxyoleana-12-ene-28-oic acid 28-(beta-D-glucopyranosyl) ester 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. [(3s,4ar,6ar,6bs,8r,8ar,12as,14ar,14br)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid is found in Gypsophila perfoliata. Based on a literature review very few articles have been published on 3beta-(Sulfooxy)-16alpha-hydroxyoleana-12-ene-28-oic acid 28-(beta-D-glucopyranosyl) ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082222042D          

 49 54  0  0  1  0            999 V2000
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    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   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  1  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
    1.1270   -6.6809    0.0000 O   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
   -0.5230   -6.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -9.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.4105    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
    6.8522   -5.5341    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
    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  1  0  0  0  0  0  0  0  0  0
    1.6257   -6.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
  6 21  1  0  0  0  0
 21 22  1  1  0  0  0
  2 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 26 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  6 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
    3.4476    1.5666    2.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    1.8642    1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    2.9284    2.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    2.5303    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    2.2291   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    0.7871   -0.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6508    0.1631   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810   -0.4218   -1.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    0.2375    0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837   -0.3328   -0.0855 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1162   -1.3870    0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582   -2.0328    0.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5057   -3.3452    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680   -3.1633    2.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968   -1.1790    0.5481 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2635   -1.1087   -0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1194    0.2362    0.9304 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9064    0.3723    2.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274    0.7057    0.1513 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3147    1.1989   -1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.0793    0.3490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5275    0.6763    1.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -0.3361   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -1.4835    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   -2.0907    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -0.9557   -0.2714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9930   -1.1649   -0.3660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5424   -1.8065   -1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -1.8550    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201   -2.0313    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7458   -0.9324    0.3687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4948   -1.3489   -0.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1320   -1.3531   -0.4879 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.8481   -0.6243   -1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7031   -2.7589   -0.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5560   -0.6377    0.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123    0.3288    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2420    1.2704    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8061    1.0544   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5866    0.2506   -0.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0817    1.0651   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    0.6273   -2.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939   -0.2373   -1.4405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4178   -1.2542   -2.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    0.5444   -0.9244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1721    1.7903   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    1.0459   -2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    0.5513   -2.0392 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2817    1.3211   -3.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    2.1770    2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522    0.4987    2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    1.7471    4.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041    2.3726    3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    3.5938    3.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    3.5309    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    3.6616    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.3590    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    2.5123   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    2.9121   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   -0.7933   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -2.2139   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194   -4.0890    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561   -3.7582    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040   -3.2132    2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1550   -1.5681    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7404   -0.6585   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9773    0.8899    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6689    0.0499    2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717    1.5784    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    1.8012   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -0.9240    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.0964    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.8779    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -2.0806    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -3.0149   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -2.4039    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -0.2390    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -2.2640   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784   -1.1449   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733   -2.6905   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268   -1.2246    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -2.8546    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1698   -2.2274    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2411   -2.9909    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5476   -0.7127    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2157    0.0878    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3207    1.4291    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6697    2.2006    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8528    1.1057   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8982    0.4801   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    2.1040   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387    0.6418    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    2.1217   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559    1.2040   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    0.0941   -3.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    1.4953   -2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -2.2894   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -1.1923   -3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -1.1054   -2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332    2.3459    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    1.6940    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    2.4805   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3569    0.8230   -3.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  6
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 20 70  1  0
M  END


  Mrv1652309082222042D          

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   -1.3480   -8.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3645   -4.5375    0.0000 C   0  0  0  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
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    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.4105    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
    6.8522   -5.5341    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
    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  1  0  0  0  0  0  0  0  0  0
    1.6257   -6.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
  6 21  1  0  0  0  0
 21 22  1  1  0  0  0
  2 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 26 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  6 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0273140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS(O)(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O12S/c1-31(2)14-15-36(30(42)47-29-28(41)27(40)26(39)21(18-37)46-29)20(16-31)19-8-9-23-33(5)12-11-25(48-49(43,44)45)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,43,44,45)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1

> <INCHI_KEY>
WEMCDBGRMUDASK-ZBKPBKBGSA-N

> <FORMULA>
C36H58O12S

> <MOLECULAR_WEIGHT>
714.91

> <EXACT_MASS>
714.364898482

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.30439167620855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
1.9101735594397098

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.193476565937514

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2477511144960811

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109368020501

> <JCHEM_POLAR_SURFACE_AREA>
200.28

> <JCHEM_REFRACTIVITY>
177.56300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.206 -13.805   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.206 -16.472   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.976 -17.806   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.826 -13.805   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.516 -12.471   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.286 -11.137   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0      14.424  -7.136   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0      15.194  -5.803   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.757  -7.906   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.090  -6.366   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.035 -12.669   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   22                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21   48                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    6   22   23                                                  
CONECT   22   21    2                                                       
CONECT   23   21   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   43                                                  
CONECT   27   26   28   29   40                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   31   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   27   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   26   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   23   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47    6   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
3b-(Sulfooxy)-16a-hydroxyoleana-12-ene-28-Oate 28-(b-D-glucopyranosyl) ester	Generator
3b-(Sulfooxy)-16a-hydroxyoleana-12-ene-28-Oic acid 28-(b-D-glucopyranosyl) ester	Generator
3b-(Sulphooxy)-16a-hydroxyoleana-12-ene-28-Oate 28-(b-D-glucopyranosyl) ester	Generator
3b-(Sulphooxy)-16a-hydroxyoleana-12-ene-28-Oic acid 28-(b-D-glucopyranosyl) ester	Generator
3beta-(Sulfooxy)-16alpha-hydroxyoleana-12-ene-28-Oate 28-(beta-D-glucopyranosyl) ester	Generator
3beta-(Sulphooxy)-16alpha-hydroxyoleana-12-ene-28-Oate 28-(beta-D-glucopyranosyl) ester	Generator
3beta-(Sulphooxy)-16alpha-hydroxyoleana-12-ene-28-Oic acid 28-(beta-D-glucopyranosyl) ester	Generator
3Β-(sulfooxy)-16α-hydroxyoleana-12-ene-28-Oate 28-(β-D-glucopyranosyl) ester	Generator
3Β-(sulfooxy)-16α-hydroxyoleana-12-ene-28-Oic acid 28-(β-D-glucopyranosyl) ester	Generator
3Β-(sulphooxy)-16α-hydroxyoleana-12-ene-28-Oate 28-(β-D-glucopyranosyl) ester	Generator
3Β-(sulphooxy)-16α-hydroxyoleana-12-ene-28-Oic acid 28-(β-D-glucopyranosyl) ester	Generator

Chemical Formula

C₃₆H₅₈O₁₂S

Average Mass

714.9100 Da

Monoisotopic Mass

714.36490 Da

IUPAC Name

[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxidanesulfonic acid

Traditional Name

[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS(O)(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H58O12S/c1-31(2)14-15-36(30(42)47-29-28(41)27(40)26(39)21(18-37)46-29)20(16-31)19-8-9-23-33(5)12-11-25(48-49(43,44)45)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,43,44,45)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1

InChI Key

WEMCDBGRMUDASK-ZBKPBKBGSA-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
Gypsophila perfoliata	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
Sulfated steroid skeleton
Hexose monosaccharide
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Cyclic alcohol
Organic sulfuric acid or derivatives
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
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	1.91	ChemAxon
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	177.56 m³·mol⁻¹	ChemAxon
Polarizability	77.3 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

21633132

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(3s,4ar,6ar,6bs,8r,8ar,12as,14ar,14br)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid (NP0273140)

MOL for NP0273140 ([(3s,4ar,6ar,6bs,8r,8ar,12as,14ar,14br)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

3D MOL for NP0273140 ([(3s,4ar,6ar,6bs,8r,8ar,12as,14ar,14br)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

3D SDF for NP0273140 ([(3s,4ar,6ar,6bs,8r,8ar,12as,14ar,14br)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

3D-SDF for NP0273140 ([(3s,4ar,6ar,6bs,8r,8ar,12as,14ar,14br)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

PDB for NP0273140 ([(3s,4ar,6ar,6bs,8r,8ar,12as,14ar,14br)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

3D PDB for NP0273140 ([(3s,4ar,6ar,6bs,8r,8ar,12as,14ar,14br)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

SMILES for NP0273140 ([(3s,4ar,6ar,6bs,8r,8ar,12as,14ar,14br)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

INCHI for NP0273140 ([(3s,4ar,6ar,6bs,8r,8ar,12as,14ar,14br)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

Structure for NP0273140 ([(3s,4ar,6ar,6bs,8r,8ar,12as,14ar,14br)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)

3D Structure for NP0273140 ([(3s,4ar,6ar,6bs,8r,8ar,12as,14ar,14br)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxidanesulfonic acid)