NP-MRD: Showing NP-Card for hebitol II (NP0036100)

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Record Information

Version

2.0

Created at

2021-06-20 19:21:49 UTC

Updated at

2021-06-30 00:07:34 UTC

NP-MRD ID

NP0036100

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hebitol II

Provided By

JEOL Database JEOL Logo

Description

Hebitol II 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. hebitol II is found in Veronica lavaudiana. hebitol II was first documented in 2011 (PMID: 21568305). Based on a literature review very few articles have been published on Hebitol II (PMID: 22386576).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121213D          

 65 66  0  0  0  0            999 V2000
    1.8806   -1.5782    0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -1.6240   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.9286   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -0.1494   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    0.6006   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542    1.8346   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931    2.5811   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540    2.0868   -2.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8160    0.8441   -2.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121213D          

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    8.0270    2.7111   -3.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4554    0.5771   -3.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410   -0.8682   -2.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6365   -3.1657    3.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394   -2.3533    5.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370   -3.4774    6.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2387   -4.5835    5.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    1.1325   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2422   -2.1798   -3.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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  8 10  1  0  0  0  0
 22 23  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
  3  4  2  0  0  0  0
 20 19  1  0  0  0  0
  5  6  2  0  0  0  0
 19 18  1  0  0  0  0
  2  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 28 26  1  0  0  0  0
  5  4  1  0  0  0  0
 26 24  1  0  0  0  0
 10 12  2  0  0  0  0
 24 22  1  0  0  0  0
  8  9  1  0  0  0  0
 22 20  1  0  0  0  0
 17 30  1  0  0  0  0
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 34 15  1  0  0  0  0
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 14 44  1  0  0  0  0
 15 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0036100

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O14/c22-6-12(25)16(28)17(29)13(26)7-34-21-20(32)19(31)18(30)14(35-21)8-33-15(27)4-2-9-1-3-10(23)11(24)5-9/h1-5,12-14,16-26,28-32H,6-8H2/b4-2+/t12-,13-,14-,16-,17-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
NKNIPRJKUBSJDO-BCCHJPKLSA-N

> <FORMULA>
C21H30O14

> <MOLECULAR_WEIGHT>
506.457

> <EXACT_MASS>
506.163555646

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.881778671026055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-3.074094419666667

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.97114513946436

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208056027420009

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5245879870984433

> <JCHEM_POLAR_SURFACE_AREA>
247.05999999999997

> <JCHEM_REFRACTIVITY>
114.34640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
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    6.7678    3.5445   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5410   -0.8682   -2.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0
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 12  5  1  0
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  8  9  1  0
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 30 31  1  0
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 26 55  1  6
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 30 60  1  6
 31 61  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  1
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  O   UNK     0       1.881  -1.578   0.887  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.040  -1.624  -0.322  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.112  -0.929  -1.062  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.982  -0.149  -0.401  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.069   0.601  -1.045  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.454   1.835  -0.492  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.493   2.581  -1.057  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.154   2.087  -2.170  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.123   2.847  -2.756  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.816   0.844  -2.695  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.528   0.316  -3.733  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.774   0.103  -2.151  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.282  -2.295  -1.225  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.146  -3.007  -0.695  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.103  -2.111  -0.635  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.840  -1.038   0.278  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.951  -0.178   0.480  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.585   0.868   1.383  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.678   0.500   2.767  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.696  -0.599   3.214  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.652  -0.136   2.987  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.784  -0.922   4.716  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.352   0.234   5.474  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.161  -1.339   5.266  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.022  -1.522   6.687  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.716  -2.619   4.628  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.064  -2.397   3.252  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.967  -3.128   5.354  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.502  -4.222   4.596  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.335   0.495  -0.849  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.481   1.349  -0.698  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.653  -0.580  -1.884  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.912   0.017  -3.164  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.487  -1.563  -2.018  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.874  -2.625  -2.894  0.00  0.00           O+0
HETATM   36  H   UNK     0       3.140  -1.067  -2.136  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.891  -0.023   0.677  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.935   2.234   0.377  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.768   3.545  -0.638  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.027   2.711  -3.717  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.455   0.577  -3.583  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.541  -0.868  -2.577  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.030  -3.865  -1.353  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.382  -3.406   0.299  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.922  -2.722  -0.233  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.807  -0.731   0.887  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.717   0.229   2.978  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.466   1.420   3.323  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.824  -1.521   2.642  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.900  -0.462   2.091  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.048  -1.700   4.958  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.440   0.548   4.984  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.871  -0.515   5.137  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.450  -0.778   6.973  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.959  -3.413   4.642  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.636  -3.166   3.034  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.739  -2.353   5.396  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.737  -3.477   6.365  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.239  -4.583   5.122  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.519   1.133  -1.211  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.253   1.948   0.043  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.574  -1.113  -1.616  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.522   0.760  -2.978  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.638  -1.049  -2.484  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.242  -2.180  -3.685  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3    1   13                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5   37                                                  
CONECT    5   12    6    4                                                  
CONECT    6    5    7   38                                                  
CONECT    7    6    8   39                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   40                                                       
CONECT   10   11    8   12                                                  
CONECT   11   10   41                                                       
CONECT   12    5   10   42                                                  
CONECT   13   14    2                                                       
CONECT   14   13   15   43   44                                             
CONECT   15   34   16   14   45                                             
CONECT   16   15   17                                                       
CONECT   17   30   16   18   46                                             
CONECT   18   19   17                                                       
CONECT   19   20   18   47   48                                             
CONECT   20   21   19   22   49                                             
CONECT   21   20   50                                                       
CONECT   22   23   24   20   51                                             
CONECT   23   22   52                                                       
CONECT   24   25   26   22   53                                             
CONECT   25   24   54                                                       
CONECT   26   27   28   24   55                                             
CONECT   27   26   56                                                       
CONECT   28   29   26   57   58                                             
CONECT   29   28   59                                                       
CONECT   30   17   32   31   60                                             
CONECT   31   30   61                                                       
CONECT   32   30   34   33   62                                             
CONECT   33   32   63                                                       
CONECT   34   32   15   35   64                                             
CONECT   35   34   65                                                       
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   17                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

RDKit          3D

65 66  0  0  0  0  0  0  0  0999 V2000
    1.8806   -1.5782    0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -1.6240   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.9286   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -0.1494   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    0.6006   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542    1.8346   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931    2.5811   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540    2.0868   -2.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231    2.8472   -2.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160    0.8441   -2.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5279    0.3156   -3.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736    0.1029   -2.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -2.2951   -1.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -3.0067   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027   -2.1109   -0.6347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8399   -1.0379    0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507   -0.1777    0.4802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5846    0.8681    1.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784    0.4999    2.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -0.5991    3.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6518   -0.1357    2.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -0.9224    4.7163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3524    0.2335    5.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -1.3394    5.2660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0221   -1.5222    6.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -2.6193    4.6285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0642   -2.3975    3.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -3.1282    5.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -4.2217    4.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    0.4953   -0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4806    1.3489   -0.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -0.5800   -1.8835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9121    0.0174   -3.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867   -1.5635   -2.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8743   -2.6252   -2.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402   -1.0667   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911   -0.0226    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354    2.2341    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7678    3.5445   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0270    2.7111   -3.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4554    0.5771   -3.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410   -0.8682   -2.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -3.8646   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821   -3.4063    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -2.7217   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -0.7314    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    0.2294    2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    1.4197    3.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -1.5206    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -0.4620    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -1.6998    4.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    0.5479    4.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711   -0.5149    5.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -0.7779    6.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -3.4131    4.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365   -3.1657    3.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394   -2.3533    5.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370   -3.4774    6.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2387   -4.5835    5.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    1.1325   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    1.9475    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737   -1.1132   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    0.7603   -2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -1.0486   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -2.1798   -3.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 10 11  1  0
 26 27  1  0
 12  5  1  0
 24 25  1  0
  8 10  1  0
 22 23  1  0
  2  3  1  0
 20 21  1  0
  3  4  2  0
 20 19  1  0
  5  6  2  0
 19 18  1  0
  2  1  2  0
  6  7  1  0
  7  8  2  0
 28 26  1  0
  5  4  1  0
 26 24  1  0
 10 12  2  0
 24 22  1  0
  8  9  1  0
 22 20  1  0
 17 30  1  0
 30 32  1  0
 32 34  1  0
 34 15  1  0
 15 16  1  0
 16 17  1  0
 34 35  1  0
 32 33  1  0
 30 31  1  0
 14 13  1  0
  2 13  1  0
 17 18  1  0
 15 14  1  0
  7 39  1  0
 12 42  1  0
  6 38  1  0
  4 37  1  0
  9 40  1  0
 11 41  1  0
  3 36  1  0
 28 57  1  0
 28 58  1  0
 26 55  1  6
 24 53  1  1
 22 51  1  6
 20 49  1  6
 29 59  1  0
 27 56  1  0
 25 54  1  0
 23 52  1  0
 21 50  1  0
 19 47  1  0
 19 48  1  0
 17 46  1  1
 34 64  1  6
 35 65  1  0
 32 62  1  1
 33 63  1  0
 30 60  1  6
 31 61  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₁₄

Average Mass

506.4570 Da

Monoisotopic Mass

506.16356 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C21H30O14/c22-6-12(25)16(28)17(29)13(26)7-34-21-20(32)19(31)18(30)14(35-21)8-33-15(27)4-2-9-1-3-10(23)11(24)5-9/h1-5,12-14,16-26,28-32H,6-8H2/b4-2+/t12-,13-,14-,16-,17-,18-,19+,20-,21-/m1/s1

InChI Key

NKNIPRJKUBSJDO-BCCHJPKLSA-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
Veronica lavaudiana	JEOL database	Taskova, R. M., et al, J. Nat. Prod. 74, 1477 (2011)

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
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

O-acyl carbohydrate (CHEBI:69792 )

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	-1.4	ALOGPS
logP	-3.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	247.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	114.35 m³·mol⁻¹	ChemAxon
Polarizability	48.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

30837394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53359965

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Taskova RM, Kokubun T, Ryan KG, Garnock-Jones PJ, Jensen SR: Iridoid and phenylethanoid glucosides from Veronica lavaudiana. J Nat Prod. 2011 Jun 24;74(6):1477-83. doi: 10.1021/np200233p. Epub 2011 May 13. [PubMed:21568305 ]
Taskova RM, Kokubun T, Garnock-Jones PJ, Jensen SR: Iridoid and phenylethanoid glycosides in the New Zealand sun hebes (Veronica; Plantaginaceae). Phytochemistry. 2012 May;77:209-17. doi: 10.1016/j.phytochem.2012.02.001. Epub 2012 Mar 1. [PubMed:22386576 ]
Taskova, R. M., et al. (2011). Taskova, R. M., et al, J. Nat. Prod. 74, 1477 (2011). J. Nat. Prod..

Showing NP-Card for hebitol II (NP0036100)

MOL for NP0036100 (hebitol II)

3D MOL for NP0036100 (hebitol II)

3D SDF for NP0036100 (hebitol II)

3D-SDF for NP0036100 (hebitol II)

PDB for NP0036100 (hebitol II)

3D PDB for NP0036100 (hebitol II)

SMILES for NP0036100 (hebitol II)

INCHI for NP0036100 (hebitol II)

Structure for NP0036100 (hebitol II)

3D Structure for NP0036100 (hebitol II)