NP-MRD: Showing NP-Card for Ginsenoside Rh5 (NP0025575)

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Record Information

Version

1.0

Created at

2021-06-19 17:39:41 UTC

Updated at

2021-06-29 23:50:37 UTC

NP-MRD ID

NP0025575

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ginsenoside Rh5

Provided By

JEOL Database JEOL Logo

Description

Ginsenoside Rh5 is found in Panax ginseng and Panax vietnamensis. It was first documented in 2001 (PMID: 11310671). Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-14-[(2S)-2-methoxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119393D          

110114  0  0  0  0            999 V2000
    1.7032   -6.2481   -2.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -5.2611   -3.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -4.0201   -3.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2165   -4.2781   -4.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -3.3739   -4.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7479   -4.2024   -5.4072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0200   -3.5591   -5.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   -3.8418   -5.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563   -3.1293   -6.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -4.8419   -4.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -3.1212   -2.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4775   -1.8311   -3.0505 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2332   -0.7323   -1.9983 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7098   -1.4652   -0.7436 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9762   -2.0467   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -2.5849   -1.4167 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2882   -3.5591   -0.3824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6516   -4.4569   -0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.8181    0.7260 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2505   -1.6107    1.3618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4948   -0.9367    2.6006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8873   -0.3858    2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -2.0369    3.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1840   -1.5107    5.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2446   -0.4517    5.5888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7800    0.0151    6.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    0.7435    4.6209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2136    1.6733    4.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392    1.5855    5.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    0.1720    3.2113 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8752    1.2176    2.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8445    2.1544    2.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    3.5051    2.1743 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4221    3.5830    0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    4.9305    0.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8747    4.8698   -1.1832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2100    3.9692   -1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    5.8391    0.6238 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0838    7.1934    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    5.7701    2.1152 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8943    6.5186    2.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    4.3220    2.5648 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1135    4.3094    3.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    0.5040    0.9490 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7853   -0.6200    0.2586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3754    0.0670   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -7.0463   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -6.6885   -3.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -5.8486   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -3.3890   -5.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -4.5730   -4.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -5.0957   -5.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   -3.2512   -3.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -2.3730   -4.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -4.2770   -6.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -5.2306   -5.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -2.7955   -6.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -2.4129   -6.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -2.5776   -5.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -3.8512   -6.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923   -5.6739   -4.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547   -4.3686   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595   -5.2563   -3.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -3.7313   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -1.4925   -4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -2.0101   -3.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -0.0357   -2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -0.1548   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -1.2536    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -2.7328    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -2.6017   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -2.1230   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851   -4.1634    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -4.8684   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -2.5079    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -3.5628    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -2.0506    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -0.4825    3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -0.9232    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    0.6731    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -2.5967    3.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -2.7636    3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -2.3484    5.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089   -1.1274    4.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -0.9315    5.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -0.7539    7.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    2.4354    3.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    1.1366    4.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    2.2075    5.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.5958    4.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    1.1109    5.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    1.7178    6.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -0.3580    3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.7565    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326    3.8768    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    5.2893    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018    5.8501   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    4.4881   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    3.1574   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    5.5220    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154    7.7170    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    6.2654    2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466    6.2969    3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    3.8944    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    3.3634    4.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    0.1131    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    1.2347    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    0.6895   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    0.7580    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -0.6426   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0  0  0  0
 40 38  1  0  0  0  0
 40 42  1  0  0  0  0
 21 20  1  0  0  0  0
 30 31  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  0  0  0  0
 20 45  1  0  0  0  0
  3  4  1  0  0  0  0
 42 33  1  0  0  0  0
  3  5  1  0  0  0  0
 33 34  1  0  0  0  0
 20 19  1  0  0  0  0
 45 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 16 14  1  0  0  0  0
  5  6  1  0  0  0  0
 34 35  1  0  0  0  0
  6  7  1  0  0  0  0
 35 38  1  0  0  0  0
  7  8  2  3  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 16  1  0  0  0  0
 25 26  1  0  0  0  0
  8  9  1  0  0  0  0
 27 28  1  6  0  0  0
 24 25  1  0  0  0  0
 21 22  1  6  0  0  0
 33 32  1  0  0  0  0
 14 15  1  1  0  0  0
 27 29  1  0  0  0  0
 42 43  1  0  0  0  0
 16 72  1  6  0  0  0
 11  3  1  0  0  0  0
 40 41  1  0  0  0  0
  8 10  1  0  0  0  0
 24 23  1  0  0  0  0
 30 93  1  1  0  0  0
 31 32  1  0  0  0  0
 25 27  1  0  0  0  0
 20 77  1  1  0  0  0
 27 30  1  0  0  0  0
 45 46  1  6  0  0  0
 21 23  1  0  0  0  0
 17 18  1  0  0  0  0
 21 30  1  0  0  0  0
  3  2  1  1  0  0  0
  2  1  1  0  0  0  0
 38 39  1  0  0  0  0
 35 36  1  0  0  0  0
 39101  1  0  0  0  0
 38100  1  6  0  0  0
 33 95  1  1  0  0  0
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 42104  1  6  0  0  0
 43105  1  0  0  0  0
 40102  1  1  0  0  0
 41103  1  0  0  0  0
 37 99  1  0  0  0  0
  4 50  1  0  0  0  0
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  6 55  1  0  0  0  0
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  9 58  1  0  0  0  0
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 23 82  1  0  0  0  0
 31 94  1  6  0  0  0
 44106  1  0  0  0  0
 44107  1  0  0  0  0
 17 73  1  1  0  0  0
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 26 86  1  0  0  0  0
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 22 78  1  0  0  0  0
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 15 69  1  0  0  0  0
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 46110  1  0  0  0  0
 18 74  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
M  END

     RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
    1.7032   -6.2481   -2.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -5.2611   -3.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -4.0201   -3.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2165   -4.2781   -4.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -3.3739   -4.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -4.2024   -5.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200   -3.5591   -5.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   -3.8418   -5.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563   -3.1293   -6.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -4.8419   -4.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -3.1212   -2.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4775   -1.8311   -3.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -0.7323   -1.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098   -1.4652   -0.7436 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9762   -2.0467   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -2.5849   -1.4167 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2882   -3.5591   -0.3824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6516   -4.4569   -0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.8181    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505   -1.6107    1.3618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4948   -0.9367    2.6006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8873   -0.3858    2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -2.0369    3.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -1.5107    5.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -0.4517    5.5888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7800    0.0151    6.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    0.7435    4.6209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2136    1.6733    4.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119393D          

110114  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0025575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@](OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]23[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O9/c1-20(2)11-10-14-37(8,44-9)21-12-16-35(6)27(21)22(39)17-25-34(5)15-13-26(40)33(3,4)31(34)23(18-36(25,35)7)45-32-30(43)29(42)28(41)24(19-38)46-32/h11,21-32,38-43H,10,12-19H2,1-9H3/t21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,31-,32+,34+,35+,36+,37-/m0/s1

> <INCHI_KEY>
WTSNEXSNFSFTFK-DJGAMQLYSA-N

> <FORMULA>
C37H64O9

> <MOLECULAR_WEIGHT>
652.91

> <EXACT_MASS>
652.455033641

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
74.90005757057457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-14-[(2S)-2-methoxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.0954638659999985

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.180799971606792

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208307331718686

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8389065040820087

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
175.99290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-14-[(2S)-2-methoxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
    1.7032   -6.2481   -2.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -5.2611   -3.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -4.0201   -3.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2165   -4.2781   -4.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -3.3739   -4.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -4.2024   -5.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200   -3.5591   -5.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   -3.8418   -5.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563   -3.1293   -6.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -4.8419   -4.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -3.1212   -2.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4775   -1.8311   -3.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -0.7323   -1.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098   -1.4652   -0.7436 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9762   -2.0467   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -2.5849   -1.4167 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2882   -3.5591   -0.3824 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7213   -2.0369    3.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0149    0.7435    4.6209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2136    1.6733    4.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392    1.5855    5.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    0.1720    3.2113 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8752    1.2176    2.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8445    2.1544    2.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    3.5051    2.1743 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4221    3.5830    0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    4.9305    0.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8747    4.8698   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    3.9692   -1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    5.8391    0.6238 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0838    7.1934    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    5.7701    2.1152 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8943    6.5186    2.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    4.3220    2.5648 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1135    4.3094    3.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    0.5040    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -0.6200    0.2586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3754    0.0670   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -7.0463   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -6.6885   -3.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -5.8486   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -3.3890   -5.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -4.5730   -4.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -5.0957   -5.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   -3.2512   -3.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -2.3730   -4.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -4.2770   -6.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -5.2306   -5.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -2.7955   -6.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -2.4129   -6.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -2.5776   -5.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -3.8512   -6.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923   -5.6739   -4.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547   -4.3686   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595   -5.2563   -3.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -3.7313   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -1.4925   -4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -2.0101   -3.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -0.0357   -2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -0.1548   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -1.2536    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -2.7328    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -2.6017   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -2.1230   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851   -4.1634    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1419    1.1366    4.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    2.2075    5.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.5958    4.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    1.1109    5.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    1.7178    6.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -0.3580    3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.7565    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326    3.8768    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    5.2893    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018    5.8501   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    4.4881   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    3.1574   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    5.5220    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154    7.7170    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    6.2654    2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466    6.2969    3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    3.8944    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    3.3634    4.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    0.1131    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    1.2347    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    0.6895   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    0.7580    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -0.6426   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
 40 38  1  0
 40 42  1  0
 21 20  1  0
 30 31  1  0
 31 44  1  0
 44 45  1  0
 20 45  1  0
  3  4  1  0
 42 33  1  0
  3  5  1  0
 33 34  1  0
 20 19  1  0
 45 14  1  0
 16 17  1  0
 17 19  1  0
 16 14  1  0
  5  6  1  0
 34 35  1  0
  6  7  1  0
 35 38  1  0
  7  8  2  3
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 16  1  0
 25 26  1  0
  8  9  1  0
 27 28  1  6
 24 25  1  0
 21 22  1  6
 33 32  1  0
 14 15  1  1
 27 29  1  0
 42 43  1  0
 16 72  1  6
 11  3  1  0
 40 41  1  0
  8 10  1  0
 24 23  1  0
 30 93  1  1
 31 32  1  0
 25 27  1  0
 20 77  1  1
 27 30  1  0
 45 46  1  6
 21 23  1  0
 17 18  1  0
 21 30  1  0
  3  2  1  1
  2  1  1  0
 38 39  1  0
 35 36  1  0
 39101  1  0
 38100  1  6
 33 95  1  1
 36 97  1  0
 36 98  1  0
 35 96  1  1
 42104  1  6
 43105  1  0
 40102  1  1
 41103  1  0
 37 99  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  1
 23 81  1  0
 23 82  1  0
 31 94  1  6
 44106  1  0
 44107  1  0
 17 73  1  1
 19 75  1  0
 19 76  1  0
 13 67  1  0
 13 68  1  0
 12 65  1  0
 12 66  1  0
 11 64  1  1
 26 86  1  0
 28 87  1  0
 28 88  1  0
 28 89  1  0
 22 78  1  0
 22 79  1  0
 22 80  1  0
 15 69  1  0
 15 70  1  0
 15 71  1  0
 29 90  1  0
 29 91  1  0
 29 92  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
 46108  1  0
 46109  1  0
 46110  1  0
 18 74  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.703  -6.248  -2.780  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.721  -5.261  -3.077  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.172  -4.020  -3.667  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.216  -4.278  -4.774  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.100  -3.374  -4.288  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.748  -4.202  -5.407  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.020  -3.559  -5.892  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.275  -3.842  -5.492  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.456  -3.129  -6.096  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.631  -4.842  -4.426  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.783  -3.121  -2.541  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.478  -1.831  -3.050  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.233  -0.732  -1.998  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.710  -1.465  -0.744  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.976  -2.047  -0.025  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.857  -2.585  -1.417  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.288  -3.559  -0.382  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.652  -4.457  -0.966  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.488  -2.818   0.726  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.251  -1.611   1.362  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.495  -0.937   2.601  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.887  -0.386   2.204  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.721  -2.037   3.683  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.184  -1.511   5.034  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.245  -0.452   5.589  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.780   0.015   6.828  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.015   0.744   4.621  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.214   1.673   4.540  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.139   1.585   5.283  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.472   0.172   3.211  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.875   1.218   2.119  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.845   2.154   2.615  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.620   3.505   2.174  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.422   3.583   0.762  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.163   4.931   0.320  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.875   4.870  -1.183  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.210   3.969  -1.424  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.360   5.839   0.624  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.084   7.193   0.266  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.693   5.770   2.115  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.894   6.519   2.360  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.869   4.322   2.565  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.114   4.309   3.978  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.588   0.504   0.949  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.785  -0.620   0.259  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.375   0.067  -0.519  0.00  0.00           C+0
HETATM   47  H   UNK     0       1.212  -7.046  -2.215  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.101  -6.689  -3.698  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.512  -5.849  -2.165  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.387  -3.389  -5.390  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.182  -4.573  -4.347  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.910  -5.096  -5.436  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.860  -3.251  -3.507  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.130  -2.373  -4.672  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.072  -4.277  -6.267  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.929  -5.231  -5.078  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.875  -2.796  -6.656  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.159  -2.413  -6.869  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.002  -2.578  -5.324  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.138  -3.851  -6.557  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.192  -5.674  -4.862  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.255  -4.369  -3.660  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.760  -5.256  -3.912  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.552  -3.731  -2.055  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.094  -1.492  -4.018  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.552  -2.010  -3.177  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.504  -0.036  -2.418  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.144  -0.155  -1.804  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.613  -1.254   0.376  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.736  -2.733   0.789  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.633  -2.602  -0.702  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.004  -2.123  -1.926  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.085  -4.163   0.063  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.237  -4.868  -1.751  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.456  -2.508   0.319  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.733  -3.563   1.492  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.140  -2.051   1.830  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.624  -0.483   3.004  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.326  -0.923   1.360  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.868   0.673   1.942  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.211  -2.597   3.837  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.467  -2.764   3.340  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.239  -2.348   5.742  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.209  -1.127   4.989  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.716  -0.932   5.820  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.882  -0.754   7.415  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.091   2.435   3.765  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.142   1.137   4.344  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.367   2.208   5.486  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.181   2.596   4.872  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.119   1.111   5.166  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.971   1.718   6.358  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.410  -0.358   3.450  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.013   1.757   1.779  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.733   3.877   2.702  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.256   5.289   0.825  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.602   5.850  -1.584  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.739   4.488  -1.736  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.013   3.157  -0.930  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.236   5.522   0.044  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.815   7.717   0.653  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.911   6.265   2.705  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.147   6.297   3.281  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.763   3.894   2.094  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.137   3.363   4.225  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.522   0.113   1.365  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.912   1.235   0.199  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.008   0.690  -1.338  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.949   0.758   0.097  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.092  -0.643  -0.937  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3    1                                                       
CONECT    3    4    5   11    2                                             
CONECT    4    3   50   51   52                                             
CONECT    5    3    6   53   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6    8   57                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   58   59   60                                             
CONECT   10    8   61   62   63                                             
CONECT   11   12   16    3   64                                             
CONECT   12   13   11   65   66                                             
CONECT   13   14   12   67   68                                             
CONECT   14   45   16   13   15                                             
CONECT   15   14   69   70   71                                             
CONECT   16   17   14   11   72                                             
CONECT   17   16   19   18   73                                             
CONECT   18   17   74                                                       
CONECT   19   20   17   75   76                                             
CONECT   20   21   45   19   77                                             
CONECT   21   20   22   23   30                                             
CONECT   22   21   78   79   80                                             
CONECT   23   24   21   81   82                                             
CONECT   24   25   23   83   84                                             
CONECT   25   26   24   27   85                                             
CONECT   26   25   86                                                       
CONECT   27   28   29   25   30                                             
CONECT   28   27   87   88   89                                             
CONECT   29   27   90   91   92                                             
CONECT   30   31   93   27   21                                             
CONECT   31   30   44   32   94                                             
CONECT   32   33   31                                                       
CONECT   33   42   34   32   95                                             
CONECT   34   33   35                                                       
CONECT   35   34   38   36   96                                             
CONECT   36   37   35   97   98                                             
CONECT   37   36   99                                                       
CONECT   38   40   35   39  100                                             
CONECT   39   38  101                                                       
CONECT   40   38   42   41  102                                             
CONECT   41   40  103                                                       
CONECT   42   40   33   43  104                                             
CONECT   43   42  105                                                       
CONECT   44   31   45  106  107                                             
CONECT   45   44   20   14   46                                             
CONECT   46   45  108  109  110                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   29                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   33                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   46                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  228    0
END

RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
    1.7032   -6.2481   -2.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -5.2611   -3.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -4.0201   -3.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2165   -4.2781   -4.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₄O₉

Average Mass

652.9100 Da

Monoisotopic Mass

652.45503 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-14-[(2S)-2-methoxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@](OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]23[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C37H64O9/c1-20(2)11-10-14-37(8,44-9)21-12-16-35(6)27(21)22(39)17-25-34(5)15-13-26(40)33(3,4)31(34)23(18-36(25,35)7)45-32-30(43)29(42)28(41)24(19-38)46-32/h11,21-32,38-43H,10,12-19H2,1-9H3/t21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,31-,32+,34+,35+,36+,37-/m0/s1

InChI Key

WTSNEXSNFSFTFK-DJGAMQLYSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Panax ginseng	Plant	KNApSAcK
Panax vietnamensis	JEOL database	Tran, Q. L., et al, J. Nat. Prod. 64, 456 (2001)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.34	ALOGPS
logP	3.1	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	149.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	175.99 m³·mol⁻¹	ChemAxon
Polarizability	74.9 Å³	ChemAxon
Number of Rings	5	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

8874796

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10699455

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dou DQ, Chen YJ, Liang LH, Pang FG, Shimizu N, Takeda T: Six new dammarane-type triterpene saponins from the leaves of Panax ginseng. Chem Pharm Bull (Tokyo). 2001 Apr;49(4):442-6. doi: 10.1248/cpb.49.442. [PubMed:11310671 ]
Tran, Q. L., et al. (2001). Tran, Q. L., et al, J. Nat. Prod. 64, 456 (2001). J. Nat. Prod..

Showing NP-Card for Ginsenoside Rh5 (NP0025575)

MOL for NP0025575 (Ginsenoside Rh5)

3D MOL for NP0025575 (Ginsenoside Rh5)

3D SDF for NP0025575 (Ginsenoside Rh5)

3D-SDF for NP0025575 (Ginsenoside Rh5)

PDB for NP0025575 (Ginsenoside Rh5)

3D PDB for NP0025575 (Ginsenoside Rh5)

SMILES for NP0025575 (Ginsenoside Rh5)

INCHI for NP0025575 (Ginsenoside Rh5)

Structure for NP0025575 (Ginsenoside Rh5)

3D Structure for NP0025575 (Ginsenoside Rh5)