NP-MRD: Showing NP-Card for Saundersioside C (NP0077111)

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Record Information

Version

2.0

Created at

2022-04-28 22:16:34 UTC

Updated at

2022-04-28 22:16:34 UTC

NP-MRD ID

NP0077111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saundersioside C

Description

Saundersioside C belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Saundersioside C is found in Ornithogalum saundersiae. Based on a literature review very few articles have been published on Saundersioside C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200162D          

 63 70  0  0  1  0            999 V2000
    5.1171    1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    1.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760    0.9091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9604    0.2413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7810    0.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2654   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    0.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9376    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426    0.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5787    1.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0943    2.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4305    2.7584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2510    2.8440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7354    2.1761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3993    1.4227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8837    0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7042    0.8405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1886    0.1727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0092    0.2583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3453    1.0117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8609    1.6795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0404    1.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1971    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7126    3.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1659    1.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4936   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8525   -0.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3369   -1.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1575   -1.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6419   -1.8307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3057   -2.5842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4852   -2.6698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0008   -2.0019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1802   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490   -3.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7901   -3.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4624   -1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5560    2.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5871    3.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461    3.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255    3.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193    0.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6554    0.8235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0428    1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    0.9641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4989    0.1570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8854   -0.3946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1010   -0.1391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0700    0.6680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5436    1.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544    0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -1.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 21 28  1  6  0  0  0
 20 29  1  1  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  1  0  0  0
 16 40  1  6  0  0  0
 15 41  1  1  0  0  0
 14 42  1  6  0  0  0
 42 43  1  0  0  0  0
  6 44  1  1  0  0  0
  5 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  1  0  0  0
 50 49  1  1  0  0  0
 51 50  1  1  0  0  0
 47 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 50 55  1  0  0  0  0
 54 56  1  6  0  0  0
 53 57  1  1  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 52 61  1  6  0  0  0
 47 62  1  1  0  0  0
 62 63  2  0  0  0  0
M  END

     RDKit          3D

133140  0  0  0  0  0  0  0  0999 V2000
   12.0734    0.3642    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8665    1.8323    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9496    2.7311   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7341    2.3127    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6767    1.4088    1.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3647    1.6234    0.3489 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7168    1.7930   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209    0.4114    0.6662 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5001    0.0996    2.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1243    0.6360    2.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3378    0.1097    1.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9066    0.4311    1.3247 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1857    0.1050    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -0.0388    2.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -0.3006    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9360   -3.8962   -4.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1310   -2.8709   -0.6824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2004   -3.7889   -0.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6439   -1.5710   -1.2256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4527   -1.4241   -2.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7184   -0.1455   -3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7151   -3.8002    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4688    3.0889    4.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8603    4.7697    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2020    3.3985    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5096   -2.5573   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0665    1.3875   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8451   -0.4375   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6720   -1.2721   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9113    0.4400    3.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48116  1  0
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 46114  1  0
M  END


  Mrv1652304292200162D          

 63 70  0  0  1  0            999 V2000
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    4.6327    1.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4760    0.9091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1255    3.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3193    0.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6554    0.8235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3280    0.9641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4989    0.1570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8854   -0.3946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1010   -0.1391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0700    0.6680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8544    0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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  1 10  1  0  0  0  0
  9 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 22 27  1  1  0  0  0
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 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  1  0  0  0
 16 40  1  6  0  0  0
 15 41  1  1  0  0  0
 14 42  1  6  0  0  0
 42 43  1  0  0  0  0
  6 44  1  1  0  0  0
  5 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  1  0  0  0
 50 49  1  1  0  0  0
 51 50  1  1  0  0  0
 47 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 50 55  1  0  0  0  0
 54 56  1  6  0  0  0
 53 57  1  1  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 52 61  1  6  0  0  0
 47 62  1  1  0  0  0
 62 63  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0077111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C=O)[C@@H](C[C@@H]6O[C@@H](O)[C@H](C=C(C)C)[C@@H](C)[C@H]56)[C@@H]4CC=C3C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H70O18/c1-18(2)12-24-19(3)30-27(59-40(24)56)14-26-23-7-6-21-13-22(8-10-44(21,5)25(23)9-11-45(26,30)17-48)58-42-38(35(53)32(50)28(15-46)60-42)63-43-39(36(54)33(51)29(16-47)61-43)62-41-37(55)34(52)31(49)20(4)57-41/h6,12,17,19-20,22-43,46-47,49-56H,7-11,13-16H2,1-5H3/t19-,20+,22+,23-,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1

> <INCHI_KEY>
VJNPBAMSXMUBQT-WTMMDZBXSA-N

> <FORMULA>
C45H70O18

> <MOLECULAR_WEIGHT>
899.037

> <EXACT_MASS>
898.456215414

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
95.92355362304431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-17-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicos-19-ene-10-carbaldehyde

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.6671214289999999

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.22000361870865

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75904370717398

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395536

> <JCHEM_POLAR_SURFACE_AREA>
283.97999999999996

> <JCHEM_REFRACTIVITY>
218.92130000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-17-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicos-19-ene-10-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       9.552   2.017   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.648   3.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.116   3.103   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.489   1.697   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.924   0.610   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.829  -0.636   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.360  -0.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.988   0.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.084   2.176   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.520   1.090   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.147   2.496   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.243   3.743   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.870   5.149   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.402   5.309   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.306   4.062   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.679   2.656   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.583   1.409   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.115   1.569   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.019   0.322   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.550   0.482   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.178   1.889   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.274   3.135   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.742   2.975   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      20.901   4.542   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.997   5.788   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      22.710   2.048   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      21.455  -0.764   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      18.391  -1.084   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      19.296  -2.331   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.827  -2.171   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      21.731  -3.417   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.104  -4.824   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.572  -4.984   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.668  -3.737   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      17.136  -3.897   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      18.945  -6.390   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      22.008  -6.070   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      23.263  -3.258   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.838   4.222   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.029   6.715   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.966   6.396   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.434   6.236   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.297  -0.796   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.765  -0.956   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.234  -1.116   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.329   0.131   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.957   1.537   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.813   2.569   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.479   1.800   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.798   0.293   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.653  -0.737   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.188  -0.260   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.131   1.247   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.015   2.277   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.595   1.724   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.957  -1.289   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.421  -0.812   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.566  -1.842   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.740   0.694   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.972  -2.243   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.558  -1.202   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       4.327  -2.537   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6   45                                                  
CONECT    6    5    1    7   44                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    1                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   42                                                  
CONECT   15   14   16   41                                                  
CONECT   16   15   17   40                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22                                                            
CONECT   28   21                                                            
CONECT   29   20   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   34                                                            
CONECT   38   33                                                            
CONECT   39   32                                                            
CONECT   40   16                                                            
CONECT   41   15                                                            
CONECT   42   14   43                                                       
CONECT   43   42                                                            
CONECT   44    6                                                            
CONECT   45    5   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   51   62                                             
CONECT   48   47    4   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   47   52                                                  
CONECT   52   51   53   61                                                  
CONECT   53   52   54   57                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54   50                                                       
CONECT   56   54                                                            
CONECT   57   53   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   52                                                            
CONECT   62   47   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₀O₁₈

Average Mass

899.0370 Da

Monoisotopic Mass

898.45622 Da

IUPAC Name

(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-17-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicos-19-ene-10-carbaldehyde

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C=O)[C@@H](C[C@@H]6O[C@@H](O)[C@H](C=C(C)C)[C@@H](C)[C@H]56)[C@@H]4CC=C3C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C45H70O18/c1-18(2)12-24-19(3)30-27(59-40(24)56)14-26-23-7-6-21-13-22(8-10-44(21,5)25(23)9-11-45(26,30)17-48)58-42-38(35(53)32(50)28(15-46)60-42)63-43-39(36(54)33(51)29(16-47)61-43)62-41-37(55)34(52)31(49)20(4)57-41/h6,12,17,19-20,22-43,46-47,49-56H,7-11,13-16H2,1-5H3/t19-,20+,22+,23-,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1

InChI Key

VJNPBAMSXMUBQT-WTMMDZBXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ornithogalum saundersiae	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Steroidal glycoside
Oligosaccharide
23-hydroxysteroid
Diterpenoid
Hydroxysteroid
Delta-5-steroid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Oxane
Hemiacetal
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aldehyde
Organooxygen compound
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	-0.76	ALOGPS
logP	-0.67	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	283.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	218.92 m³·mol⁻¹	ChemAxon
Polarizability	95.92 Å³	ChemAxon
Number of Rings	8	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

C00040231

Chemspider ID

8685354

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10509953

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Saundersioside C (NP0077111)

MOL for NP0077111 (Saundersioside C)

3D MOL for NP0077111 (Saundersioside C)

3D SDF for NP0077111 (Saundersioside C)

3D-SDF for NP0077111 (Saundersioside C)

PDB for NP0077111 (Saundersioside C)

3D PDB for NP0077111 (Saundersioside C)

SMILES for NP0077111 (Saundersioside C)

INCHI for NP0077111 (Saundersioside C)

Structure for NP0077111 (Saundersioside C)

3D Structure for NP0077111 (Saundersioside C)