NP-MRD: Showing NP-Card for (8E)-decaene-4,6-diyn-1-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopyran+ (NP0039272)

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Record Information

Version

2.0

Created at

2021-06-20 21:45:18 UTC

Updated at

2021-06-30 00:12:31 UTC

NP-MRD ID

NP0039272

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8E)-decaene-4,6-diyn-1-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopyran+

Provided By

JEOL Database JEOL Logo

Description

[(8E)-8-Decene-4,6-diynyl]6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside 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. (8E)-decaene-4,6-diyn-1-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopyran+ is found in Saussurea cordifolia. (8E)-decaene-4,6-diyn-1-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopyran+ was first documented in 2010 (Li, X.-W.,et al.). Based on a literature review very few articles have been published on [(8E)-8-Decene-4,6-diynyl]6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123453D          

 64 65  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123453D          

 64 65  0  0  0  0            999 V2000
    1.9942   -0.5023   -5.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    0.3639   -4.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0039272

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])C#CC#C\C([H])=C(/[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O10/c1-3-4-5-6-7-8-9-10-11-29-21-20(28)18(26)16(24)14(32-21)12-30-22-19(27)17(25)15(23)13(2)31-22/h3-4,13-28H,9-12H2,1-2H3/b4-3+/t13-,14+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1

> <INCHI_KEY>
ZPCBYJQZZRLGIS-QQHVDITLSA-N

> <FORMULA>
C22H32O10

> <MOLECULAR_WEIGHT>
456.488

> <EXACT_MASS>
456.19954723

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.89356349399029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[(8E)-dec-8-en-4,6-diyn-1-yloxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-0.21453571600000032

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.444513051024764

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.917631549460879

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
112.86320000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[(8E)-dec-8-en-4,6-diyn-1-yloxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.994  -0.502  -5.377  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.166   0.364  -4.486  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.068   0.044  -4.070  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.799   0.902  -3.207  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.387   1.630  -2.454  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.082   2.572  -1.456  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.590   3.308  -0.656  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.189   4.201   0.345  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.132   4.987   1.125  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.243   4.107   2.003  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.059   3.415   2.946  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.300   2.509   3.757  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.746   1.464   2.963  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.012   0.518   3.737  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.646  -0.509   2.783  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.700   0.096   2.019  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.275   0.550   0.737  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.084  -0.546  -0.173  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.271  -1.316  -0.398  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.908  -2.458  -1.341  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.402  -0.452  -0.977  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.632  -1.183  -1.091  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.633   0.779  -0.091  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.621   1.630  -0.689  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.317   1.530   0.156  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.821   2.113  -1.063  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.899  -0.170   4.764  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.160  -1.066   5.596  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.569   0.886   5.646  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.502   0.237   6.526  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.281   1.929   4.791  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.811   2.951   5.650  0.00  0.00           O+0
HETATM   33  H   UNK     0       1.478  -1.427  -5.652  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.242   0.037  -6.296  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.927  -0.770  -4.871  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.621   1.303  -4.174  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.537  -0.887  -4.374  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.822   3.626   1.029  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.849   4.914  -0.165  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.656   5.706   1.767  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.502   5.561   0.435  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.679   3.399   1.387  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.529   4.739   2.543  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.504   3.077   4.257  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.826   1.057   4.241  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.116  -1.313   3.358  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.104  -0.961   2.123  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.314   1.070   0.801  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.591  -1.770   0.549  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.553  -2.075  -2.303  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.761  -3.119  -1.520  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.089  -3.053  -0.921  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.147  -0.119  -1.990  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.861  -1.528  -0.209  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.062   0.459   0.867  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.249   1.042  -1.149  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.501   2.357   0.851  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.346   1.414  -1.549  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.671  -0.761   4.254  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.775  -1.310   6.319  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.829   1.363   6.301  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.019   0.964   6.930  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.143   1.471   4.288  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.155   3.639   5.044  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1   36                                                  
CONECT    3    4    2   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    9    7   38   39                                             
CONECT    9    8   10   40   41                                             
CONECT   10    9   11   42   43                                             
CONECT   11   10   12                                                       
CONECT   12   31   13   11   44                                             
CONECT   13   14   12                                                       
CONECT   14   27   13   15   45                                             
CONECT   15   16   14   46   47                                             
CONECT   16   17   15                                                       
CONECT   17   18   25   16   48                                             
CONECT   18   17   19                                                       
CONECT   19   20   21   18   49                                             
CONECT   20   19   50   51   52                                             
CONECT   21   22   23   19   53                                             
CONECT   22   21   54                                                       
CONECT   23   24   25   21   55                                             
CONECT   24   23   56                                                       
CONECT   25   17   23   26   57                                             
CONECT   26   25   58                                                       
CONECT   27   29   14   28   59                                             
CONECT   28   27   60                                                       
CONECT   29   31   27   30   61                                             
CONECT   30   29   62                                                       
CONECT   31   12   29   32   63                                             
CONECT   32   31   64                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   17                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
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                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  130    0
END

RDKit          3D

64 65  0  0  0  0  0  0  0  0999 V2000
    1.9942   -0.5023   -5.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    0.3639   -4.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    0.0441   -4.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    0.9021   -3.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    1.6297   -2.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    2.5717   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    3.3077   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    4.2013    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    4.9865    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    4.1072    2.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    3.4146    2.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    2.5092    3.7575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7461    1.4640    2.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    0.5182    3.7368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6460   -0.5092    2.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    0.0960    2.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.5504    0.7366 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0839   -0.5462   -0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705   -1.3159   -0.3975 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9077   -2.4580   -1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.4519   -0.9769 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6316   -1.1830   -1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7789   -0.0912 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6206    1.6303   -0.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    1.5302    0.1555 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8209    2.1132   -1.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991   -0.1699    4.7639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1602   -1.0663    5.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    0.8859    5.6460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5015    0.2370    6.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    1.9286    4.7913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8113    2.9510    5.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778   -1.4274   -5.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    0.0372   -6.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -0.7699   -4.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205    1.3031   -4.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -0.8873   -4.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222    3.6256    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    4.9138   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    5.7057    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    5.5610    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792    3.3992    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    4.7386    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    3.0768    4.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    1.0566    4.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -1.3132    3.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -0.9611    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    1.0701    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -1.7699    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -2.0745   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -3.1192   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895   -3.0529   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -0.1192   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607   -1.5276   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    0.4588    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    1.0420   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    2.3566    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    1.4140   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706   -0.7607    4.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -1.3098    6.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    1.3627    6.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    0.9638    6.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    1.4712    4.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552    3.6386    5.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
  8  9  1  0
 17 25  1  0
  9 10  1  0
 10 11  1  0
 17 16  1  0
  4  3  1  0
 19 20  1  0
 21 22  1  0
 23 24  1  0
 25 23  1  0
  4  5  3  0
 23 21  1  0
  5  6  1  0
 21 19  1  0
  6  7  3  0
 12 31  1  0
 31 29  1  0
 29 27  1  0
 27 14  1  0
 14 13  1  0
 13 12  1  0
 27 28  1  0
 29 30  1  0
 31 32  1  0
 15 16  1  0
 19 18  1  0
  3  2  2  0
  7  8  1  0
  2  1  1  0
 25 26  1  0
 12 11  1  0
 14 15  1  0
 26 58  1  0
 25 57  1  1
 19 49  1  1
 20 50  1  0
 20 51  1  0
 20 52  1  0
 17 48  1  1
 21 53  1  6
 22 54  1  0
 23 55  1  1
 24 56  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
  3 37  1  0
 12 44  1  1
 27 59  1  6
 28 60  1  0
 29 61  1  1
 30 62  1  0
 31 63  1  6
 32 64  1  0
 15 46  1  0
 15 47  1  0
 14 45  1  1
  2 36  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Value	Source
[(8E)-8-Decene-4,6-diynyl]6-O-(a-L-rhamnopyranosyl)-b-D-glucopyranoside	Generator
[(8E)-8-Decene-4,6-diynyl]6-O-(α-L-rhamnopyranosyl)-β-D-glucopyranoside	Generator

Chemical Formula

C₂₂H₃₂O₁₀

Average Mass

456.4880 Da

Monoisotopic Mass

456.19955 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-[(8E)-dec-8-en-4,6-diyn-1-yloxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-[(8E)-dec-8-en-4,6-diyn-1-yloxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])C#CC#C\C([H])=C(/[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C22H32O10/c1-3-4-5-6-7-8-9-10-11-29-21-20(28)18(26)16(24)14(32-21)12-30-22-19(27)17(25)15(23)13(2)31-22/h3-4,13-28H,9-12H2,1-2H3/b4-3+/t13-,14+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1

InChI Key

ZPCBYJQZZRLGIS-QQHVDITLSA-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
Saussurea cordifolia	JEOL database	Li, X.-W.,et al, Phytochemistry 71, 682 (2010)

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
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
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	0.75	ALOGPS
logP	-0.21	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	112.86 m³·mol⁻¹	ChemAxon
Polarizability	46.89 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

46830375

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, X.-W.,et al. (2010). Li, X.-W.,et al, Phytochemistry 71, 682 (2010). Phytochem..

Showing NP-Card for (8E)-decaene-4,6-diyn-1-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopyran+ (NP0039272)

MOL for NP0039272 ((8E)-decaene-4,6-diyn-1-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopyran+)

3D MOL for NP0039272 ((8E)-decaene-4,6-diyn-1-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopyran+)

3D SDF for NP0039272 ((8E)-decaene-4,6-diyn-1-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopyran+)

3D-SDF for NP0039272 ((8E)-decaene-4,6-diyn-1-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopyran+)

PDB for NP0039272 ((8E)-decaene-4,6-diyn-1-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopyran+)

3D PDB for NP0039272 ((8E)-decaene-4,6-diyn-1-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopyran+)

SMILES for NP0039272 ((8E)-decaene-4,6-diyn-1-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopyran+)

INCHI for NP0039272 ((8E)-decaene-4,6-diyn-1-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopyran+)

Structure for NP0039272 ((8E)-decaene-4,6-diyn-1-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopyran+)

3D Structure for NP0039272 ((8E)-decaene-4,6-diyn-1-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopyran+)