NP-MRD: Showing NP-Card for 8-hydroxy-4,6-decadiynenyl beta-D-glucopyranoside (NP0039276)

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Record Information

Version

2.0

Created at

2021-06-20 21:45:29 UTC

Updated at

2021-06-30 00:12:31 UTC

NP-MRD ID

NP0039276

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-hydroxy-4,6-decadiynenyl beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

8-hydroxy-4,6-decadiynenyl beta-D-glucopyranoside is found in Mediasia macrophylla. 8-hydroxy-4,6-decadiynenyl beta-D-glucopyranoside was first documented in 2010 (Kurimoto, S.,et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123453D          

 47 47  0  0  0  0            999 V2000
    6.9791    0.8618   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    0.2458   -2.9114 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9745    0.9116   -3.3058 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1764    2.2969   -3.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    0.7412   -2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    0.6012   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    0.4227   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.2854    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    0.1139    1.4482 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.0733    2.9285   -1.8270 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.6545    0.6067   -3.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -0.6901   -2.5758 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2 27  1  0  0  0  0
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  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END

     RDKit          3D

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    6.2971    0.2458   -2.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745    0.9116   -3.3058 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1764    2.2969   -3.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123453D          

 47 47  0  0  0  0            999 V2000
    6.9791    0.8618   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    0.2458   -2.9114 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10 34  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 17 41  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  4 30  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039276

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])C#CC#C[C@@]([H])(O[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O7/c1-2-11(18)8-6-4-3-5-7-9-22-16-15(21)14(20)13(19)12(10-17)23-16/h11-21H,2,5,7,9-10H2,1H3/t11-,12+,13+,14-,15+,16+/m0/s1

> <INCHI_KEY>
BCUZRKNMPRUXAE-RCZWDNKTSA-N

> <FORMULA>
C16H24O7

> <MOLECULAR_WEIGHT>
328.361

> <EXACT_MASS>
328.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.7452658106297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(8S)-8-hydroxydeca-4,6-diyn-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-0.35949944733333317

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.155020572414521

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.205507491940905

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105647066

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
82.39250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(8S)-8-hydroxydeca-4,6-diyn-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 47  0  0  0  0  0  0  0  0999 V2000
    6.9791    0.8618   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    0.2458   -2.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745    0.9116   -3.3058 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1764    2.2969   -3.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    0.7412   -2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    0.6012   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    0.4227   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.2854    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    0.1139    1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    1.3369    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    1.5699    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115    0.4270    0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    0.5722   -1.1199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2905    1.5927   -0.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1201    1.7619   -2.1061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0733    2.9285   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142    4.0931   -1.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8911    0.4734   -2.4190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6545    0.6067   -3.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -0.6901   -2.5758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6512   -1.9093   -2.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906   -0.7873   -1.3620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0265   -1.8268   -1.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9130    0.3310   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479    0.7946   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272    1.9138   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    0.3282   -3.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363   -0.8234   -2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    0.4628   -4.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    2.7457   -2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -0.0491    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -0.7866    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    1.1842    2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    2.2362    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494    1.7523   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    2.4515    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    0.8201   -1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    2.0476   -2.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259    2.7107   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927    3.1631   -2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945    3.8049   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5955    0.2442   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9647   -0.2980   -3.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239   -0.5744   -3.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862   -2.6240   -2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5678   -1.0910   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -1.7566   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
  5  3  1  0
 12 11  1  0
 11 10  1  0
  6  5  3  0
 10  9  1  0
  7  6  1  0
  9  8  1  0
  8  7  3  0
 13 22  1  0
 16 17  1  0
 22 20  1  0
  3  2  1  0
 20 18  1  0
  3  4  1  0
 18 15  1  0
  2  1  1  0
 13 12  1  0
 15 16  1  0
  3 29  1  6
 13 37  1  6
 18 42  1  1
 19 43  1  0
 20 44  1  6
 21 45  1  0
 22 46  1  1
 23 47  1  0
 16 39  1  0
 16 40  1  0
 15 38  1  6
 11 35  1  0
 11 36  1  0
 10 33  1  0
 10 34  1  0
  9 31  1  0
  9 32  1  0
 17 41  1  0
  2 27  1  0
  2 28  1  0
  4 30  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
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       6.979   0.862  -1.694  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.297   0.246  -2.911  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.974   0.912  -3.306  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.176   2.297  -3.563  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.931   0.741  -2.287  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.076   0.601  -1.456  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.981   0.423  -0.390  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.123   0.285   0.439  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.069   0.114   1.448  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.845   1.337   1.543  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.689   1.570   0.292  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.511   0.427   0.061  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.310   0.572  -1.120  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.290   1.593  -0.938  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.120   1.762  -2.106  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.073   2.929  -1.827  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.314   4.093  -1.491  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.891   0.473  -2.419  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.654   0.607  -3.618  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.910  -0.690  -2.576  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.651  -1.909  -2.741  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.991  -0.787  -1.362  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.026  -1.827  -1.593  0.00  0.00           O+0
HETATM   24  H   UNK     0       7.913   0.331  -1.482  0.00  0.00           H+0
HETATM   25  H   UNK     0       6.348   0.795  -0.803  0.00  0.00           H+0
HETATM   26  H   UNK     0       7.227   1.914  -1.865  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.994   0.328  -3.755  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.136  -0.823  -2.727  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.630   0.463  -4.244  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.231   2.746  -2.703  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.538  -0.049   2.426  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.516  -0.787   1.229  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.519   1.184   2.395  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.253   2.236   1.752  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.049   1.752  -0.579  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.321   2.451   0.448  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.648   0.820  -1.960  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.473   2.048  -2.947  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.726   2.711  -0.975  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.693   3.163  -2.697  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.694   3.805  -0.794  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.596   0.244  -1.609  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.965  -0.298  -3.829  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.324  -0.574  -3.496  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.986  -2.624  -2.664  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.568  -1.091  -0.480  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.390  -1.757  -0.853  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1   27   28                                             
CONECT    3    5    2    4   29                                             
CONECT    4    3   30                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    9    7                                                       
CONECT    9   10    8   31   32                                             
CONECT   10   11    9   33   34                                             
CONECT   11   12   10   35   36                                             
CONECT   12   11   13                                                       
CONECT   13   14   22   12   37                                             
CONECT   14   15   13                                                       
CONECT   15   14   18   16   38                                             
CONECT   16   17   15   39   40                                             
CONECT   17   16   41                                                       
CONECT   18   19   20   15   42                                             
CONECT   19   18   43                                                       
CONECT   20   21   22   18   44                                             
CONECT   21   20   45                                                       
CONECT   22   23   13   20   46                                             
CONECT   23   22   47                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END

RDKit          3D

47 47  0  0  0  0  0  0  0  0999 V2000
    6.9791    0.8618   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    0.2458   -2.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745    0.9116   -3.3058 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1764    2.2969   -3.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    0.7412   -2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    0.6012   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    0.4227   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.2854    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    0.1139    1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    1.3369    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    1.5699    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115    0.4270    0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    0.5722   -1.1199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2905    1.5927   -0.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1201    1.7619   -2.1061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0733    2.9285   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142    4.0931   -1.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8911    0.4734   -2.4190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6545    0.6067   -3.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -0.6901   -2.5758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6512   -1.9093   -2.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906   -0.7873   -1.3620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0265   -1.8268   -1.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9130    0.3310   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479    0.7946   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272    1.9138   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    0.3282   -3.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363   -0.8234   -2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    0.4628   -4.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    2.7457   -2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -0.0491    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -0.7866    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    1.1842    2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    2.2362    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494    1.7523   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    2.4515    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    0.8201   -1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    2.0476   -2.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259    2.7107   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927    3.1631   -2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945    3.8049   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5955    0.2442   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9647   -0.2980   -3.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239   -0.5744   -3.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862   -2.6240   -2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5678   -1.0910   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -1.7566   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
  5  3  1  0
 12 11  1  0
 11 10  1  0
  6  5  3  0
 10  9  1  0
  7  6  1  0
  9  8  1  0
  8  7  3  0
 13 22  1  0
 16 17  1  0
 22 20  1  0
  3  2  1  0
 20 18  1  0
  3  4  1  0
 18 15  1  0
  2  1  1  0
 13 12  1  0
 15 16  1  0
  3 29  1  6
 13 37  1  6
 18 42  1  1
 19 43  1  0
 20 44  1  6
 21 45  1  0
 22 46  1  1
 23 47  1  0
 16 39  1  0
 16 40  1  0
 15 38  1  6
 11 35  1  0
 11 36  1  0
 10 33  1  0
 10 34  1  0
  9 31  1  0
  9 32  1  0
 17 41  1  0
  2 27  1  0
  2 28  1  0
  4 30  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₄O₇

Average Mass

328.3610 Da

Monoisotopic Mass

328.15220 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(8S)-8-hydroxydeca-4,6-diyn-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(8S)-8-hydroxydeca-4,6-diyn-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])C#CC#C[C@@]([H])(O[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C16H24O7/c1-2-11(18)8-6-4-3-5-7-9-22-16-15(21)14(20)13(19)12(10-17)23-16/h11-21H,2,5,7,9-10H2,1H3/t11-,12+,13+,14-,15+,16+/m0/s1

InChI Key

BCUZRKNMPRUXAE-RCZWDNKTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Mediasia macrophylla	JEOL database	Kurimoto, S.,et al, Phytochemistry 71, 688 (2010)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.26	ALOGPS
logP	-0.36	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	82.39 m³·mol⁻¹	ChemAxon
Polarizability	34.75 Å³	ChemAxon
Number of Rings	1	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

Not Available

References

General References

Kurimoto, S.,et al. (2010). Kurimoto, S.,et al, Phytochemistry 71, 688 (2010). Phytochem..

Showing NP-Card for 8-hydroxy-4,6-decadiynenyl beta-D-glucopyranoside (NP0039276)

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Structure for NP0039276 (8-hydroxy-4,6-decadiynenyl beta-D-glucopyranoside)

3D Structure for NP0039276 (8-hydroxy-4,6-decadiynenyl beta-D-glucopyranoside)