NP-MRD: Showing NP-Card for 3beta-hydroxylup-20(29)-en-28-oic acid 3-O-beta-D-glucuronopyranoside (NP0040028)

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Record Information

Version

1.0

Created at

2021-06-20 22:17:38 UTC

Updated at

2021-06-30 00:13:42 UTC

NP-MRD ID

NP0040028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-hydroxylup-20(29)-en-28-oic acid 3-O-beta-D-glucuronopyranoside

Provided By

JEOL Database JEOL Logo

Description

3Beta-(6-Oxo-beta-D-glucopyranosyloxy)lupa-20(29)-ene-28-oic acid 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. 3beta-hydroxylup-20(29)-en-28-oic acid 3-O-beta-D-glucuronopyranoside is found in Schefflera actinophylla. It was first documented in 2010 (Wanas, A. S., et al.). Based on a literature review very few articles have been published on 3beta-(6-Oxo-beta-D-glucopyranosyloxy)lupa-20(29)-ene-28-oic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100173D          

101106  0  0  0  0            999 V2000
   -1.2593    5.6653   -2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    6.1357   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    7.3504   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    5.5466   -1.4863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0928    6.3188   -2.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8995    5.2656   -3.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8654    4.0297   -2.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9152    4.2448   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    4.4898   -0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    4.1718   -1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    2.6935   -3.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8369    1.5110   -2.1016 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3945    1.5093   -1.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4264    1.2178   -2.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    2.9350   -0.8658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3158    2.9963   -0.2589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5479    1.9115    0.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2439    0.4863    0.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6961   -0.6883    1.2637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0024   -0.5914    2.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -0.5781    1.5063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8608   -1.7996    2.1749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5711   -3.1010    1.4251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1022   -4.2264    2.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -4.3139    2.1511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9746   -3.7392    3.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952   -3.8159    3.5557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6999   -3.2007    4.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940   -3.2584    5.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264   -2.5865    5.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907   -5.2634    3.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3229   -5.3472    3.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4229   -5.9572    2.2754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7504   -7.3552    2.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -5.8019    2.0601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5929   -6.3450    0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -3.3354    1.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9216   -4.5410    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -3.7668    2.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -2.0479    0.5136 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0427   -2.1757    0.0889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4441   -1.0465   -0.8671 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2221    0.3876   -0.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2980    0.6067    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    4.0652   -1.8801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2361    6.1402   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    4.8058   -2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    7.7556   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    8.1445   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    7.0951    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    5.6778   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    6.9667   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    6.9616   -3.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    5.0609   -4.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    5.6283   -3.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299    4.3404   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247    2.6088   -3.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738    2.6243   -3.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    0.5781   -2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948    1.5432   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    1.9843   -3.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    0.2845   -3.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    1.1547   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    3.0913   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797    2.9149   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    3.9643    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    1.9915    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    2.1496    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.3533   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -0.9435    3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -1.1816    2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495    0.4372    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    0.2955    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446   -0.4175    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443   -1.6346    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -1.8885    3.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -3.0501    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -3.7642    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8924   -3.1979    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465   -2.7190    4.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5184   -5.8150    4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6321   -4.8881    4.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678   -5.5629    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6938   -7.3885    2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -6.3889    2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533   -7.2543    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -5.4125    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -4.8661    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -4.2910   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -3.1018    3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493   -4.7658    2.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -3.8182    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -1.9603   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -2.2092    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -3.1133   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946   -1.1861   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -1.1987   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -0.1630    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    1.5628    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    0.5510    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    3.8869   -2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 19 18  1  0  0  0  0
 22 23  1  0  0  0  0
 37 38  1  6  0  0  0
 13 14  1  6  0  0  0
 37 39  1  0  0  0  0
 19 20  1  1  0  0  0
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 15 13  1  0  0  0  0
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 15 45  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11  7  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 33 34  1  0  0  0  0
  7  8  1  1  0  0  0
 23 24  1  0  0  0  0
  8  9  2  0  0  0  0
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 28 29  2  0  0  0  0
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  4 45  1  0  0  0  0
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 45101  1  6  0  0  0
 18 43  1  0  0  0  0
  4  2  1  0  0  0  0
 18 17  1  0  0  0  0
  2  1  2  3  0  0  0
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  2  3  1  0  0  0  0
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 27 79  1  6  0  0  0
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  3 50  1  0  0  0  0
M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
   -1.2593    5.6653   -2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    6.1357   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    7.3504   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    5.5466   -1.4863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0928    6.3188   -2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    5.2656   -3.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    4.0297   -2.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9152    4.2448   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    4.4898   -0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    4.1718   -1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    2.6935   -3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    1.5110   -2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    1.5093   -1.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4264    1.2178   -2.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    2.9350   -0.8658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3158    2.9963   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    1.9115    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    0.4863    0.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6961   -0.6883    1.2637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0024   -0.5914    2.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -0.5781    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -1.7996    2.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711   -3.1010    1.4251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1022   -4.2264    2.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -4.3139    2.1511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9746   -3.7392    3.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6999   -3.2007    4.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940   -3.2584    5.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264   -2.5865    5.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907   -5.2634    3.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3229   -5.3472    3.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4229   -5.9572    2.2754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7504   -7.3552    2.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -5.8019    2.0601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5929   -6.3450    0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -3.3354    1.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9216   -4.5410    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100173D          

101106  0  0  0  0            999 V2000
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 19 21  1  0  0  0  0
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 13 12  1  0  0  0  0
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 11  7  1  0  0  0  0
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  7  8  1  1  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 25 35  1  0  0  0  0
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 45  7  1  0  0  0  0
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  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 45  1  0  0  0  0
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 45101  1  6  0  0  0
 18 43  1  0  0  0  0
  4  2  1  0  0  0  0
 18 17  1  0  0  0  0
  2  1  2  3  0  0  0
 43 13  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  1  0  0  0  0
 15 64  1  1  0  0  0
 27 28  1  0  0  0  0
 25 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0040028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]5([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O9/c1-18(2)19-10-15-36(31(42)43)17-16-34(6)20(24(19)36)8-9-22-33(5)13-12-23(32(3,4)21(33)11-14-35(22,34)7)44-30-27(39)25(37)26(38)28(45-30)29(40)41/h19-28,30,37-39H,1,8-17H2,2-7H3,(H,40,41)(H,42,43)/t19-,20+,21-,22+,23-,24+,25-,26-,27+,28-,30+,33-,34+,35+,36-/m0/s1

> <INCHI_KEY>
SQYXYJWZICEBBS-XMCZRVDCSA-N

> <FORMULA>
C36H56O9

> <MOLECULAR_WEIGHT>
632.835

> <EXACT_MASS>
632.392433383

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
71.07393876008723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-carboxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
5.189177972333333

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.777742703017888

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5646903797252723

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864994956987536

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
164.90620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-carboxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
   -1.2593    5.6653   -2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    6.1357   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    7.3504   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    5.5466   -1.4863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0928    6.3188   -2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    5.2656   -3.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    4.0297   -2.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9152    4.2448   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    4.4898   -0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    4.1718   -1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    2.6935   -3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    1.5110   -2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    1.5093   -1.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3879    4.0652   -1.8801 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3 50  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.259   5.665  -2.239  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.233   6.136  -1.511  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.421   7.350  -0.636  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.170   5.547  -1.486  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.093   6.319  -2.469  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.900   5.266  -3.247  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.865   4.030  -2.344  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.915   4.245  -1.240  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.723   4.490  -0.062  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.182   4.172  -1.699  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.133   2.693  -3.047  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.837   1.511  -2.102  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.395   1.509  -1.482  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.426   1.218  -2.679  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.090   2.935  -0.866  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.316   2.996  -0.259  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.548   1.912   0.797  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.244   0.486   0.282  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.696  -0.688   1.264  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.002  -0.591   2.643  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.232  -0.578   1.506  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.861  -1.800   2.175  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.571  -3.101   1.425  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.102  -4.226   2.135  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.527  -4.314   2.151  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.975  -3.739   3.382  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.395  -3.816   3.556  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.700  -3.201   4.916  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.794  -3.258   5.460  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.626  -2.587   5.469  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.891  -5.263   3.554  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.323  -5.347   3.578  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.423  -5.957   2.275  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.750  -7.355   2.328  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.919  -5.802   2.060  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.593  -6.345   0.770  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.044  -3.335   1.182  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.922  -4.541   0.206  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.326  -3.767   2.478  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.434  -2.048   0.514  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.043  -2.176   0.089  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.444  -1.046  -0.867  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.222   0.388  -0.311  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.298   0.607   0.795  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.388   4.065  -1.880  0.00  0.00           C+0
HETATM   46  H   UNK     0      -2.236   6.140  -2.209  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.171   4.806  -2.893  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.436   7.756  -0.703  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.272   8.145  -0.931  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.234   7.095   0.412  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.553   5.678  -0.466  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.770   6.967  -1.899  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.545   6.962  -3.168  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.403   5.061  -4.204  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.908   5.628  -3.472  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.730   4.340  -0.904  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.525   2.609  -3.955  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.174   2.624  -3.385  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.011   0.578  -2.651  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.595   1.543  -1.316  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.470   1.984  -3.456  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.685   0.285  -3.188  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.623   1.155  -2.387  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.773   3.091  -0.027  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.080   2.915  -1.040  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.469   3.964   0.230  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.592   1.992   1.115  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.058   2.150   1.676  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.919   0.353  -0.573  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.638  -0.944   3.460  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.913  -1.182   2.703  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.250   0.437   2.911  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.460   0.296   2.129  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.745  -0.418   0.548  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.944  -1.635   2.221  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.551  -1.889   3.222  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.061  -3.050   0.442  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.955  -3.764   1.303  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.892  -3.198   2.799  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.846  -2.719   4.878  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.518  -5.815   4.427  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.632  -4.888   4.390  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.968  -5.563   1.408  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.694  -7.388   2.589  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.363  -6.389   2.801  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.953  -7.254   0.779  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.478  -5.412   0.570  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.117  -4.866   0.085  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.317  -4.291  -0.785  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.531  -3.102   3.317  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.649  -4.766   2.795  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.758  -3.818   2.340  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.990  -1.960  -0.436  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.712  -2.209   0.952  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.208  -3.113  -0.451  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.495  -1.186  -1.150  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.862  -1.199  -1.780  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.278  -0.163   1.563  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.199   1.563   1.312  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.314   0.551   0.395  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.764   3.887  -2.763  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   48   49   50                                             
CONECT    4    5   45    2   51                                             
CONECT    5    6    4   52   53                                             
CONECT    6    7    5   54   55                                             
CONECT    7   11    8   45    6                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   56                                                       
CONECT   11   12    7   57   58                                             
CONECT   12   13   11   59   60                                             
CONECT   13   14   15   12   43                                             
CONECT   14   13   61   62   63                                             
CONECT   15   13   45   16   64                                             
CONECT   16   17   15   65   66                                             
CONECT   17   16   18   67   68                                             
CONECT   18   19   69   43   17                                             
CONECT   19   18   20   21   40                                             
CONECT   20   19   70   71   72                                             
CONECT   21   22   19   73   74                                             
CONECT   22   23   21   75   76                                             
CONECT   23   22   37   24   77                                             
CONECT   24   23   25                                                       
CONECT   25   35   26   24   78                                             
CONECT   26   27   25                                                       
CONECT   27   31   26   28   79                                             
CONECT   28   29   30   27                                                  
CONECT   29   28                                                            
CONECT   30   28   80                                                       
CONECT   31   33   27   32   81                                             
CONECT   32   31   82                                                       
CONECT   33   34   35   31   83                                             
CONECT   34   33   84                                                       
CONECT   35   25   33   36   85                                             
CONECT   36   35   86                                                       
CONECT   37   38   39   23   40                                             
CONECT   38   37   87   88   89                                             
CONECT   39   37   90   91   92                                             
CONECT   40   37   19   41   93                                             
CONECT   41   40   42   94   95                                             
CONECT   42   41   43   96   97                                             
CONECT   43   44   42   18   13                                             
CONECT   44   43   98   99  100                                             
CONECT   45   15    7    4  101                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   25                                                            
CONECT   79   27                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  212    0
END

RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
   -1.2593    5.6653   -2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    6.1357   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    7.3504   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    5.5466   -1.4863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0928    6.3188   -2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    5.2656   -3.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    4.0297   -2.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9152    4.2448   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    4.4898   -0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    4.1718   -1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    2.6935   -3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    1.5110   -2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    1.5093   -1.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4264    1.2178   -2.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    2.9350   -0.8658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3158    2.9963   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    1.9115    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    0.4863    0.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6961   -0.6883    1.2637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0024   -0.5914    2.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -0.5781    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -1.7996    2.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711   -3.1010    1.4251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1022   -4.2264    2.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -4.3139    2.1511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9746   -3.7392    3.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952   -3.8159    3.5557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6999   -3.2007    4.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940   -3.2584    5.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264   -2.5865    5.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907   -5.2634    3.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3229   -5.3472    3.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4229   -5.9572    2.2754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7504   -7.3552    2.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -5.8019    2.0601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5929   -6.3450    0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -3.3354    1.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9216   -4.5410    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -3.7668    2.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -2.0479    0.5136 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0427   -2.1757    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -1.0465   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    0.3876   -0.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2980    0.6067    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    4.0652   -1.8801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2361    6.1402   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    4.8058   -2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    7.7556   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    8.1445   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    7.0951    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    5.6778   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    6.9667   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    6.9616   -3.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    5.0609   -4.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    5.6283   -3.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299    4.3404   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247    2.6088   -3.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738    2.6243   -3.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    0.5781   -2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948    1.5432   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    1.9843   -3.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0612   -3.0501    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -3.7642    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8924   -3.1979    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465   -2.7190    4.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5184   -5.8150    4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6321   -4.8881    4.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678   -5.5629    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6938   -7.3885    2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -6.3889    2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533   -7.2543    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -5.4125    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -4.8661    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -4.2910   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7582   -3.8182    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -1.9603   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -2.2092    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -3.1133   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946   -1.1861   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -1.1987   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -0.1630    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    1.5628    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    0.5510    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    3.8869   -2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
3b-(6-oxo-b-D-Glucopyranosyloxy)lupa-20(29)-ene-28-Oate	Generator
3b-(6-oxo-b-D-Glucopyranosyloxy)lupa-20(29)-ene-28-Oic acid	Generator
3beta-(6-oxo-beta-D-Glucopyranosyloxy)lupa-20(29)-ene-28-Oate	Generator
3Β-(6-oxo-β-D-glucopyranosyloxy)lupa-20(29)-ene-28-Oate	Generator
3Β-(6-oxo-β-D-glucopyranosyloxy)lupa-20(29)-ene-28-Oic acid	Generator

Chemical Formula

C₃₆H₅₆O₉

Average Mass

632.8350 Da

Monoisotopic Mass

632.39243 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-carboxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]5([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C36H56O9/c1-18(2)19-10-15-36(31(42)43)17-16-34(6)20(24(19)36)8-9-22-33(5)13-12-23(32(3,4)21(33)11-14-35(22,34)7)44-30-27(39)25(37)26(38)28(45-30)29(40)41/h19-28,30,37-39H,1,8-17H2,2-7H3,(H,40,41)(H,42,43)/t19-,20+,21-,22+,23-,24+,25-,26-,27+,28-,30+,33-,34+,35+,36-/m0/s1

InChI Key

SQYXYJWZICEBBS-XMCZRVDCSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Schefflera actinophylla	JEOL database	Wanas, A. S., et al, Chem. Pharm. Bull. 58, 1596 (2010)

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
18-hydroxysteroid
18-oxosteroid
Hydroxysteroid
Oxosteroid
Steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Secondary alcohol
Organoheterocyclic compound
Polyol
Acetal
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.84	ALOGPS
logP	5.19	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	164.91 m³·mol⁻¹	ChemAxon
Polarizability	71.07 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	No	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

49871419

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wanas, A. S., et al. (2010). Wanas, A. S., et al, Chem. Pharm. Bull. 58, 1596 (2010). Chem. Pharm. Bull..

Showing NP-Card for 3beta-hydroxylup-20(29)-en-28-oic acid 3-O-beta-D-glucuronopyranoside (NP0040028)

MOL for NP0040028 (3beta-hydroxylup-20(29)-en-28-oic acid 3-O-beta-D-glucuronopyranoside)

3D MOL for NP0040028 (3beta-hydroxylup-20(29)-en-28-oic acid 3-O-beta-D-glucuronopyranoside)

3D SDF for NP0040028 (3beta-hydroxylup-20(29)-en-28-oic acid 3-O-beta-D-glucuronopyranoside)

3D-SDF for NP0040028 (3beta-hydroxylup-20(29)-en-28-oic acid 3-O-beta-D-glucuronopyranoside)

PDB for NP0040028 (3beta-hydroxylup-20(29)-en-28-oic acid 3-O-beta-D-glucuronopyranoside)

3D PDB for NP0040028 (3beta-hydroxylup-20(29)-en-28-oic acid 3-O-beta-D-glucuronopyranoside)

SMILES for NP0040028 (3beta-hydroxylup-20(29)-en-28-oic acid 3-O-beta-D-glucuronopyranoside)

INCHI for NP0040028 (3beta-hydroxylup-20(29)-en-28-oic acid 3-O-beta-D-glucuronopyranoside)

Structure for NP0040028 (3beta-hydroxylup-20(29)-en-28-oic acid 3-O-beta-D-glucuronopyranoside)

3D Structure for NP0040028 (3beta-hydroxylup-20(29)-en-28-oic acid 3-O-beta-D-glucuronopyranoside)