NP-MRD: Showing NP-Card for sedumoside I (NP0024886)

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Record Information

Version

2.0

Created at

2021-06-19 17:09:01 UTC

Updated at

2021-06-29 23:49:29 UTC

NP-MRD ID

NP0024886

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sedumoside I

Provided By

JEOL Database JEOL Logo

Description

(4S,5R)-3,3,5-trimethyl-4-(3-oxo-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohexan-1-one belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. sedumoside I is found in Sedum sarmentosum and Sedum sarmentosum (Crassulaceae). sedumoside I was first documented in 2007 (Ninomiya, K., et al.). Based on a literature review very few articles have been published on (4S,5R)-3,3,5-trimethyl-4-(3-oxo-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohexan-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119093D          

 59 60  0  0  0  0            999 V2000
   -3.9261    0.3450    2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201   -1.0392    1.8282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5424   -2.0907    2.5745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9291   -2.4812    3.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -2.8658    4.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297   -2.3825    4.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6928   -2.4905    2.6855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8412   -3.9181    2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851   -2.2812    2.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -1.3639    1.7101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7949   -1.6211    0.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8853   -0.3675   -0.6436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3600   -0.6204   -2.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.7542   -2.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    0.6130   -2.9142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2499    1.6028   -2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    1.1606   -2.2800 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2501    0.2171   -1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -0.2576   -1.0888 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6402   -1.3525   -0.0139 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9086   -1.9941    0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    0.9088   -0.7295 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8934    0.4721   -0.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    1.9982   -1.7978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2158    3.1268   -1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    2.4093   -1.9948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8959    3.3570   -3.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    1.1202    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905    0.5996    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    0.3883    3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596   -0.9720    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491   -2.9935    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5550   -1.7148    2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -3.1776    4.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   -1.4223    4.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726   -4.0826    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -4.1369    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -4.6695    2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -2.3725    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -1.2907    3.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -3.0247    3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -0.4513    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -1.9875    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -2.4118   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    0.4350   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -0.0201   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    0.2928   -3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    1.0819   -3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    0.7130   -3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -0.7106   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -0.9394    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -2.1164   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919   -1.2934   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    1.3311    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    1.2972   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636    1.6531   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    3.8415   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    2.9283   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    3.5283   -3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
  6  7  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 10  1  0  0  0  0
 10  7  1  0  0  0  0
 19 22  1  0  0  0  0
  7  8  1  6  0  0  0
 10 11  1  0  0  0  0
 17 16  1  0  0  0  0
  7  9  1  0  0  0  0
 26 27  1  0  0  0  0
  4  5  2  0  0  0  0
 24 25  1  0  0  0  0
  2  1  1  0  0  0  0
  6  4  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 22 24  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 24 26  1  0  0  0  0
 19 20  1  0  0  0  0
 26 17  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 13 14  2  0  0  0  0
 22 23  1  0  0  0  0
 23 55  1  0  0  0  0
 22 54  1  1  0  0  0
 17 49  1  6  0  0  0
 19 50  1  6  0  0  0
 26 58  1  1  0  0  0
 27 59  1  0  0  0  0
 24 56  1  6  0  0  0
 25 57  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  2 31  1  6  0  0  0
 10 42  1  1  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
  9 39  1  0  0  0  0
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  1 28  1  0  0  0  0
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 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
   -3.9261    0.3450    2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201   -1.0392    1.8282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5424   -2.0907    2.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -2.4812    3.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -2.8658    4.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297   -2.3825    4.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -2.4905    2.6855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8412   -3.9181    2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851   -2.2812    2.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -1.3639    1.7101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7949   -1.6211    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853   -0.3675   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.6204   -2.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.7542   -2.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    0.6130   -2.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    1.6028   -2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    1.1606   -2.2800 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2501    0.2171   -1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -0.2576   -1.0888 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6402   -1.3525   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086   -1.9941    0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8934    0.4721   -0.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    1.9982   -1.7978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2158    3.1268   -1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    2.4093   -1.9948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8959    3.3570   -3.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9905    0.5996    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1596   -0.9720    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491   -2.9935    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5550   -1.7148    2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1726   -4.0826    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -4.1369    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4194   -2.3725    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -1.2907    3.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -3.0247    3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -0.4513    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -1.9875    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -2.4118   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0826    1.0819   -3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    0.7130   -3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -0.7106   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9827    3.8415   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    2.9283   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    3.5283   -3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  6  7  1  0
  4  3  1  0
  3  2  1  0
  2 10  1  0
 10  7  1  0
 19 22  1  0
  7  8  1  6
 10 11  1  0
 17 16  1  0
  7  9  1  0
 26 27  1  0
  4  5  2  0
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  2  1  1  0
  6  4  1  0
 11 12  1  0
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 22 24  1  0
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 17 18  1  0
 13 14  2  0
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 26 58  1  1
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 12 45  1  0
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 15 47  1  0
 15 48  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
M  END


  Mrv1652306192119093D          

 59 60  0  0  0  0            999 V2000
   -3.9261    0.3450    2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201   -1.0392    1.8282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5424   -2.0907    2.5745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9291   -2.4812    3.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -2.8658    4.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297   -2.3825    4.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6928   -2.4905    2.6855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8412   -3.9181    2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851   -2.2812    2.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -1.3639    1.7101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7949   -1.6211    0.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8853   -0.3675   -0.6436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3600   -0.6204   -2.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.7542   -2.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    0.6130   -2.9142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2499    1.6028   -2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    1.1606   -2.2800 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2501    0.2171   -1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -0.2576   -1.0888 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6402   -1.3525   -0.0139 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9086   -1.9941    0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    0.9088   -0.7295 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8934    0.4721   -0.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    1.9982   -1.7978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2158    3.1268   -1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    2.4093   -1.9948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8959    3.3570   -3.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6491   -2.9935    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5550   -1.7148    2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -3.1776    4.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   -1.4223    4.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726   -4.0826    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -4.1369    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -4.6695    2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -2.3725    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -1.2907    3.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -3.0247    3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -0.4513    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -1.9875    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -2.4118   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    0.4350   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -0.0201   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    0.2928   -3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    1.0819   -3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    0.7130   -3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -0.7106   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -0.9394    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -2.1164   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919   -1.2934   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    1.3311    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    1.2972   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636    1.6531   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    3.8415   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    2.9283   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    3.5283   -3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
  6  7  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 10  1  0  0  0  0
 10  7  1  0  0  0  0
 19 22  1  0  0  0  0
  7  8  1  6  0  0  0
 10 11  1  0  0  0  0
 17 16  1  0  0  0  0
  7  9  1  0  0  0  0
 26 27  1  0  0  0  0
  4  5  2  0  0  0  0
 24 25  1  0  0  0  0
  2  1  1  0  0  0  0
  6  4  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 22 24  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 24 26  1  0  0  0  0
 19 20  1  0  0  0  0
 26 17  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 13 14  2  0  0  0  0
 22 23  1  0  0  0  0
 23 55  1  0  0  0  0
 22 54  1  1  0  0  0
 17 49  1  6  0  0  0
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 26 58  1  1  0  0  0
 27 59  1  0  0  0  0
 24 56  1  6  0  0  0
 25 57  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  2 31  1  6  0  0  0
 10 42  1  1  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
  1 28  1  0  0  0  0
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  1 30  1  0  0  0  0
 12 45  1  0  0  0  0
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 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(=O)C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([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/C19H32O8/c1-10-6-12(22)7-19(2,3)13(10)5-4-11(21)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h10,13-18,20,23-25H,4-9H2,1-3H3/t10-,13+,14-,15-,16+,17-,18-/m1/s1

> <INCHI_KEY>
KPGCDIROZLAZIZ-IRDDYGQGSA-N

> <FORMULA>
C19H32O8

> <MOLECULAR_WEIGHT>
388.457

> <EXACT_MASS>
388.20971799

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.31233846027453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,5R)-3,3,5-trimethyl-4-(3-oxo-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohexan-1-one

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.040263930333332504

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200009878101447

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210356049446284

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835660846946

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
94.90230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R)-3,3,5-trimethyl-4-(3-oxo-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohexan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
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   -1.7949   -1.6211    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853   -0.3675   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6402   -1.3525   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086   -1.9941    0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    0.9088   -0.7295 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8934    0.4721   -0.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    1.9982   -1.7978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2158    3.1268   -1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    2.4093   -1.9948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8959    3.3570   -3.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7323    0.2928   -3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4042    0.7130   -3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -0.7106   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -0.9394    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -2.1164   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919   -1.2934   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    1.3311    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    1.2972   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636    1.6531   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    3.8415   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    2.9283   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    3.5283   -3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  6  7  1  0
  4  3  1  0
  3  2  1  0
  2 10  1  0
 10  7  1  0
 19 22  1  0
  7  8  1  6
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 17 16  1  0
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 26 27  1  0
  4  5  2  0
 24 25  1  0
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  6  4  1  0
 11 12  1  0
 12 13  1  0
 22 24  1  0
 13 15  1  0
 15 16  1  0
 24 26  1  0
 19 20  1  0
 26 17  1  0
 20 21  1  0
 17 18  1  0
 13 14  2  0
 22 23  1  0
 23 55  1  0
 22 54  1  1
 17 49  1  6
 19 50  1  6
 26 58  1  1
 27 59  1  0
 24 56  1  6
 25 57  1  0
  6 34  1  0
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  3 33  1  0
  2 31  1  6
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  8 36  1  0
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 11 43  1  0
 11 44  1  0
  9 39  1  0
  9 40  1  0
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  1 28  1  0
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 12 45  1  0
 12 46  1  0
 15 47  1  0
 15 48  1  0
 20 51  1  0
 20 52  1  0
 21 53  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      -3.926   0.345   2.465  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.720  -1.039   1.828  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.542  -2.091   2.575  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.929  -2.481   3.895  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.631  -2.866   4.831  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.430  -2.382   4.036  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.693  -2.490   2.686  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.841  -3.918   2.113  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.185  -2.281   2.974  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.195  -1.364   1.710  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.795  -1.621   0.234  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.885  -0.368  -0.644  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.360  -0.620  -2.047  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.208  -1.754  -2.505  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.108   0.613  -2.914  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.250   1.603  -2.370  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.112   1.161  -2.280  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.250   0.217  -1.221  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.598  -0.258  -1.089  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.640  -1.353  -0.014  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.909  -1.994   0.051  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.534   0.909  -0.730  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.893   0.472  -0.624  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.426   1.998  -1.798  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.216   3.127  -1.394  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.969   2.409  -1.995  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.896   3.357  -3.071  0.00  0.00           O+0
HETATM   28  H   UNK     0      -3.428   1.120   1.873  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.990   0.600   2.508  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.527   0.388   3.483  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.160  -0.972   0.826  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.649  -2.994   1.966  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.555  -1.715   2.763  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.101  -3.178   4.716  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.211  -1.422   4.518  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.173  -4.083   1.261  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.856  -4.137   1.774  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.580  -4.670   2.868  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.419  -2.373   2.067  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.005  -1.291   3.403  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.186  -3.025   3.689  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.655  -0.451   2.003  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.763  -1.988   0.187  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.426  -2.412  -0.191  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.294   0.435  -0.191  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.918  -0.020  -0.740  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.732   0.293  -3.893  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.083   1.082  -3.089  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.404   0.713  -3.240  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.921  -0.711  -2.036  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.404  -0.939   0.973  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.884  -2.116  -0.224  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.592  -1.293  -0.023  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.257   1.331   0.245  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.423   1.297  -0.598  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.864   1.653  -2.743  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.983   3.841  -2.021  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.605   2.928  -1.099  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.943   3.528  -3.205  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3   10    1   31                                             
CONECT    3    4    2   32   33                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    7    4   34   35                                             
CONECT    7    6   10    8    9                                             
CONECT    8    7   36   37   38                                             
CONECT    9    7   39   40   41                                             
CONECT   10    2    7   11   42                                             
CONECT   11   10   12   43   44                                             
CONECT   12   11   13   45   46                                             
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   47   48                                             
CONECT   16   17   15                                                       
CONECT   17   16   26   18   49                                             
CONECT   18   19   17                                                       
CONECT   19   18   22   20   50                                             
CONECT   20   19   21   51   52                                             
CONECT   21   20   53                                                       
CONECT   22   19   24   23   54                                             
CONECT   23   22   55                                                       
CONECT   24   25   22   26   56                                             
CONECT   25   24   57                                                       
CONECT   26   27   24   17   58                                             
CONECT   27   26   59                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   17                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

RDKit          3D

59 60  0  0  0  0  0  0  0  0999 V2000
   -3.9261    0.3450    2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201   -1.0392    1.8282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5424   -2.0907    2.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -2.4812    3.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -2.8658    4.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297   -2.3825    4.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -2.4905    2.6855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8412   -3.9181    2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851   -2.2812    2.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -1.3639    1.7101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7949   -1.6211    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853   -0.3675   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.6204   -2.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.7542   -2.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    0.6130   -2.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    1.6028   -2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    1.1606   -2.2800 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2501    0.2171   -1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -0.2576   -1.0888 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6402   -1.3525   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086   -1.9941    0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    0.9088   -0.7295 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8934    0.4721   -0.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    1.9982   -1.7978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2158    3.1268   -1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    2.4093   -1.9948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8959    3.3570   -3.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    1.1202    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905    0.5996    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    0.3883    3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596   -0.9720    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491   -2.9935    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5550   -1.7148    2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -3.1776    4.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   -1.4223    4.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726   -4.0826    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -4.1369    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -4.6695    2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -2.3725    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -1.2907    3.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -3.0247    3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -0.4513    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -1.9875    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -2.4118   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    0.4350   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -0.0201   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    0.2928   -3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    1.0819   -3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    0.7130   -3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -0.7106   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -0.9394    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -2.1164   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919   -1.2934   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    1.3311    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    1.2972   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636    1.6531   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    3.8415   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    2.9283   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    3.5283   -3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  6  7  1  0
  4  3  1  0
  3  2  1  0
  2 10  1  0
 10  7  1  0
 19 22  1  0
  7  8  1  6
 10 11  1  0
 17 16  1  0
  7  9  1  0
 26 27  1  0
  4  5  2  0
 24 25  1  0
  2  1  1  0
  6  4  1  0
 11 12  1  0
 12 13  1  0
 22 24  1  0
 13 15  1  0
 15 16  1  0
 24 26  1  0
 19 20  1  0
 26 17  1  0
 20 21  1  0
 17 18  1  0
 13 14  2  0
 22 23  1  0
 23 55  1  0
 22 54  1  1
 17 49  1  6
 19 50  1  6
 26 58  1  1
 27 59  1  0
 24 56  1  6
 25 57  1  0
  6 34  1  0
  6 35  1  0
  3 32  1  0
  3 33  1  0
  2 31  1  6
 10 42  1  1
  8 36  1  0
  8 37  1  0
  8 38  1  0
 11 43  1  0
 11 44  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 12 45  1  0
 12 46  1  0
 15 47  1  0
 15 48  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₂O₈

Average Mass

388.4570 Da

Monoisotopic Mass

388.20972 Da

IUPAC Name

(4S,5R)-3,3,5-trimethyl-4-(3-oxo-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohexan-1-one

Traditional Name

(4S,5R)-3,3,5-trimethyl-4-(3-oxo-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohexan-1-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(=O)C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([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/C19H32O8/c1-10-6-12(22)7-19(2,3)13(10)5-4-11(21)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h10,13-18,20,23-25H,4-9H2,1-3H3/t10-,13+,14-,15-,16+,17-,18-/m1/s1

InChI Key

KPGCDIROZLAZIZ-IRDDYGQGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Sedum sarmentosum	Plant	KNApSAcK
Sedum sarmentosum (Crassulaceae)	JEOL database	Ninomiya, K., et al, Chem. Pharm. Bull. 55, 1185 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Sesquiterpenoid
Megastigmane sesquiterpenoid
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic ketone
Ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Organooxygen compound
Alcohol
Aldehyde
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-0.1	ALOGPS
logP	-0.04	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.9 m³·mol⁻¹	ChemAxon
Polarizability	40.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

23583099

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ninomiya, K., et al. (2007). Ninomiya, K., et al, Chem. Pharm. Bull. 55, 1185 (2007). Chem. Pharm. Bull..

Showing NP-Card for sedumoside I (NP0024886)

MOL for NP0024886 (sedumoside I)

3D MOL for NP0024886 (sedumoside I)

3D SDF for NP0024886 (sedumoside I)

3D-SDF for NP0024886 (sedumoside I)

PDB for NP0024886 (sedumoside I)

3D PDB for NP0024886 (sedumoside I)

SMILES for NP0024886 (sedumoside I)

INCHI for NP0024886 (sedumoside I)

Structure for NP0024886 (sedumoside I)

3D Structure for NP0024886 (sedumoside I)