NP-MRD: Showing NP-Card for 2'-(5''-O-E-Sinapoylapiosyl)betanin (NP0073798)

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Record Information

Version

2.0

Created at

2022-04-28 19:01:32 UTC

Updated at

2022-04-28 19:01:32 UTC

NP-MRD ID

NP0073798

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2'-(5''-O-E-Sinapoylapiosyl)betanin

Description

2'-(5''-O-E-Sinapoylapiosyl)betanin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2'-(5''-O-E-Sinapoylapiosyl)betanin is found in Hylocereus ocamponis, Hylocereus purpusii and Hylocereus undatus . Based on a literature review very few articles have been published on 2'-(5''-O-E-Sinapoylapiosyl)betanin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221012D          

 63 68  0  0  1  0            999 V2000
    6.2102    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.4957    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.2102    3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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  8 12  1  0  0  0  0
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  3 60  1  1  0  0  0
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  2 62  1  6  0  0  0
  1 63  1  1  0  0  0
M  END

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
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    6.7781    3.4707    6.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0618    2.9729   -4.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    4.6882   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    2.1993   -3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    2.3405   -5.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455    0.2366   -4.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723   -2.6369   -4.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7772   -0.0738    3.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9067   -0.6664    4.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4606   -1.7690    4.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6558   -0.6813    3.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385    1.6243    7.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 56101  1  6
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 58103  1  0
 61104  1  0
 61105  1  0
 61106  1  0
 63107  1  0
M  END


  Mrv1652304282221012D          

 63 68  0  0  1  0            999 V2000
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    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -2.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4161   -3.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 10 13  1  1  0  0  0
 13 14  1  0  0  0  0
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 28 29  1  0  0  0  0
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  9 31  1  6  0  0  0
  5 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 37 38  2  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
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 47 48  1  0  0  0  0
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 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
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 46 53  1  0  0  0  0
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 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 34 59  1  0  0  0  0
  3 60  1  1  0  0  0
 60 61  1  0  0  0  0
  2 62  1  6  0  0  0
  1 63  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0073798

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@@]2(O)CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC3=C(O)C=C4N(\C=C\C5=CC(=N[C@@H](C5)C(O)=O)C(O)=O)[C@@H](CC4=C3)C(O)=O)[C@@H]2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N2O21/c1-57-26-9-17(10-27(58-2)30(26)46)3-4-29(45)59-15-40(56)16-60-39(34(40)49)63-33-32(48)31(47)28(14-43)62-38(33)61-25-12-19-11-23(37(54)55)42(22(19)13-24(25)44)6-5-18-7-20(35(50)51)41-21(8-18)36(52)53/h3-7,9-10,12-13,21,23,28,31-34,38-39,43-44,46-49,56H,8,11,14-16H2,1-2H3,(H,50,51)(H,52,53)(H,54,55)/b4-3+,6-5+/t21-,23-,28+,31+,32-,33+,34-,38+,39-,40+/m0/s1

> <INCHI_KEY>
LBRORAPQFGWAOH-YYBCQTSUSA-N

> <FORMULA>
C40H44N2O21

> <MOLECULAR_WEIGHT>
888.785

> <EXACT_MASS>
888.243656445

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
88.81642968419277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-[(E)-2-[(2S)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
-0.33563646177598844

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5240816725527577

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9533444546289216

> <JCHEM_PKA_STRONGEST_BASIC>
2.2488298103844944

> <JCHEM_POLAR_SURFACE_AREA>
350.7900000000001

> <JCHEM_REFRACTIVITY>
208.88400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[(E)-2-[(2S)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.592   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.259   1.303   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.925   2.073   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.259   5.923   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.753   8.224   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.260   8.545   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.030   7.211   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.999   6.066   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.115  10.078   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.714  10.719   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.570  12.252   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.825  13.144   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.169  12.893   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.024  14.426   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.624  15.067   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.369  14.175   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.969  14.816   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.824  16.349   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.079  17.242   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.479  16.600   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.934  18.775   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.534  19.416   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.424  16.991   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.713  13.924   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.313  14.565   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.496   9.463   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.609   9.255   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.333  -1.652   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.222  -4.262   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      -1.284  -4.582   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -2.315  -3.437   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.839  -1.973   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.821  -3.757   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.297  -5.222   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.852  -2.613   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.253  -5.406   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.777  -6.871   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.759  -5.086   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.090   1.509   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.090   4.177   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       7.591   1.303   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      10.259  -0.237   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.925  -1.007   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.926   1.303   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      12.926   4.383   0.000  0.00  0.00           O+0
CONECT    1    2    6   63                                                  
CONECT    2    1    3   62                                                  
CONECT    3    2    4   60                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   31                                                  
CONECT   10    9   11   13   30                                             
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22                                                            
CONECT   28   21   29                                                       
CONECT   29   28                                                            
CONECT   30   10                                                            
CONECT   31    9                                                            
CONECT   32    5   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   59                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37   40                                                       
CONECT   40   39   41   56                                                  
CONECT   41   40   36   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   44                                                       
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   46   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   40   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   34                                                            
CONECT   60    3   61                                                       
CONECT   61   60                                                            
CONECT   62    2                                                            
CONECT   63    1                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄N₂O₂₁

Average Mass

888.7850 Da

Monoisotopic Mass

888.24366 Da

IUPAC Name

(2S)-4-[(E)-2-[(2S)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Traditional Name

(2S)-4-[(E)-2-[(2S)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@@]2(O)CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC3=C(O)C=C4N(\C=C\C5=CC(=N[C@@H](C5)C(O)=O)C(O)=O)[C@@H](CC4=C3)C(O)=O)[C@@H]2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C40H44N2O21/c1-57-26-9-17(10-27(58-2)30(26)46)3-4-29(45)59-15-40(56)16-60-39(34(40)49)63-33-32(48)31(47)28(14-43)62-38(33)61-25-12-19-11-23(37(54)55)42(22(19)13-24(25)44)6-5-18-7-20(35(50)51)41-21(8-18)36(52)53/h3-7,9-10,12-13,21,23,28,31-34,38-39,43-44,46-49,56H,8,11,14-16H2,1-2H3,(H,50,51)(H,52,53)(H,54,55)/b4-3+,6-5+/t21-,23-,28+,31+,32-,33+,34-,38+,39-,40+/m0/s1

InChI Key

LBRORAPQFGWAOH-YYBCQTSUSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hylocereus ocamponis	LOTUS Database	35616633
Hylocereus purpusii	Plant	KNApSAcK
Hylocereus undatus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Tetracarboxylic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Indolecarboxylic acid derivative
Indolecarboxylic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Disaccharide
Methoxyphenol
Alpha-amino acid
L-alpha-amino acid
Alpha-amino acid or derivatives
M-dimethoxybenzene
Dimethoxybenzene
Dihydropyridinecarboxylic acid derivative
Indole or derivatives
Phenol ether
Phenoxy compound
Styrene
Anisole
Tertiary aliphatic/aromatic amine
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Aralkylamine
Fatty acid ester
Dihydropyridine
Monocyclic benzene moiety
Oxane
Fatty acyl
Hydropyridine
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Oxolane
Secondary alcohol
Ketimine
Tertiary amine
Amino acid or derivatives
Amino acid
Carboxylic acid ester
Allylamine
Carboxylic acid derivative
Acetal
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Enamine
Ether
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Primary alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Imine
Organonitrogen compound
Alcohol
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.82	ALOGPS
logP	-0.34	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	350.79 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	208.88 m³·mol⁻¹	ChemAxon
Polarizability	88.82 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00034375

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

102153063

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2'-(5''-O-E-Sinapoylapiosyl)betanin (NP0073798)

MOL for NP0073798 (2'-(5''-O-E-Sinapoylapiosyl)betanin)

3D MOL for NP0073798 (2'-(5''-O-E-Sinapoylapiosyl)betanin)

3D SDF for NP0073798 (2'-(5''-O-E-Sinapoylapiosyl)betanin)

3D-SDF for NP0073798 (2'-(5''-O-E-Sinapoylapiosyl)betanin)

PDB for NP0073798 (2'-(5''-O-E-Sinapoylapiosyl)betanin)

3D PDB for NP0073798 (2'-(5''-O-E-Sinapoylapiosyl)betanin)

SMILES for NP0073798 (2'-(5''-O-E-Sinapoylapiosyl)betanin)

INCHI for NP0073798 (2'-(5''-O-E-Sinapoylapiosyl)betanin)

Structure for NP0073798 (2'-(5''-O-E-Sinapoylapiosyl)betanin)

3D Structure for NP0073798 (2'-(5''-O-E-Sinapoylapiosyl)betanin)