NP-MRD: Showing NP-Card for methyl (2e)-3-[3-(acetyloxy)-4-{[(2e)-3-methyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate (NP0292159)

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Record Information

Version

2.0

Created at

2022-09-09 23:33:57 UTC

Updated at

2022-09-09 23:33:57 UTC

NP-MRD ID

NP0292159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2e)-3-[3-(acetyloxy)-4-{[(2e)-3-methyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate

Description

Methyl (2E)-3-[3-(acetyloxy)-4-{[(2E)-3-methyl-4-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on methyl (2E)-3-[3-(acetyloxy)-4-{[(2E)-3-methyl-4-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201332D          

 46 47  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 31 36  1  0  0  0  0
 18 36  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  2  0  0  0  0
  7 46  1  0  0  0  0
M  END

     RDKit          3D

 84 85  0  0  0  0  0  0  0  0999 V2000
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   -6.0801    2.5411   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9641    3.1189   -0.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3920    1.7064    4.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END


  Mrv1652309102201332D          

 46 47  0  0  1  0            999 V2000
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   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  2  0  0  0  0
  7 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C\C1=CC=C(OC\C=C(/C)CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O15/c1-17(12-13-39-24-10-8-23(9-11-27(37)38-7)14-25(24)42-19(3)33)15-41-31-30(45-22(6)36)29(44-21(5)35)28(43-20(4)34)26(46-31)16-40-18(2)32/h8-12,14,26,28-31H,13,15-16H2,1-7H3/b11-9+,17-12+/t26-,28-,29+,30-,31-/m1/s1

> <INCHI_KEY>
FKWVVRYRECHJEZ-LBZYFMNSSA-N

> <FORMULA>
C31H38O15

> <MOLECULAR_WEIGHT>
650.63

> <EXACT_MASS>
650.221070524

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
66.97921187158579

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E)-3-[3-(acetyloxy)-4-{[(2E)-3-methyl-4-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate

> <JCHEM_LOGP>
2.0390442866666656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.019444592149272

> <JCHEM_POLAR_SURFACE_AREA>
185.49

> <JCHEM_REFRACTIVITY>
155.33680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-3-[3-(acetyloxy)-4-{[(2E)-3-methyl-4-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335 -21.560   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667 -23.100   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.000 -23.100   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.668 -25.410   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.335 -27.720   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.336 -23.870   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.669 -26.180   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.669 -23.100   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   46                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   41                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   18   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   10   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41    7                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2E)-3-[3-(acetyloxy)-4-{[(2E)-3-methyl-4-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoic acid	Generator

Chemical Formula

C₃₁H₃₈O₁₅

Average Mass

650.6300 Da

Monoisotopic Mass

650.22107 Da

IUPAC Name

methyl (2E)-3-[3-(acetyloxy)-4-{[(2E)-3-methyl-4-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate

Traditional Name

methyl (2E)-3-[3-(acetyloxy)-4-{[(2E)-3-methyl-4-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)\C=C\C1=CC=C(OC\C=C(/C)CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)=C1

InChI Identifier

InChI=1S/C31H38O15/c1-17(12-13-39-24-10-8-23(9-11-27(37)38-7)14-25(24)42-19(3)33)15-41-31-30(45-22(6)36)29(44-21(5)35)28(43-20(4)34)26(46-31)16-40-18(2)32/h8-12,14,26,28-31H,13,15-16H2,1-7H3/b11-9+,17-12+/t26-,28-,29+,30-,31-/m1/s1

InChI Key

FKWVVRYRECHJEZ-LBZYFMNSSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Phenol ester
Styrene
Phenol ether
Phenoxy compound
Alkyl aryl ether
Fatty acid ester
Benzenoid
Oxane
Monosaccharide
Fatty acyl
Monocyclic benzene moiety
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	2.04	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	185.49 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	155.34 m³·mol⁻¹	ChemAxon
Polarizability	66.98 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

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

163186437

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2e)-3-[3-(acetyloxy)-4-{[(2e)-3-methyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate (NP0292159)

MOL for NP0292159 (methyl (2e)-3-[3-(acetyloxy)-4-{[(2e)-3-methyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate)

3D MOL for NP0292159 (methyl (2e)-3-[3-(acetyloxy)-4-{[(2e)-3-methyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate)

3D SDF for NP0292159 (methyl (2e)-3-[3-(acetyloxy)-4-{[(2e)-3-methyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate)

3D-SDF for NP0292159 (methyl (2e)-3-[3-(acetyloxy)-4-{[(2e)-3-methyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate)

PDB for NP0292159 (methyl (2e)-3-[3-(acetyloxy)-4-{[(2e)-3-methyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate)

3D PDB for NP0292159 (methyl (2e)-3-[3-(acetyloxy)-4-{[(2e)-3-methyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate)

SMILES for NP0292159 (methyl (2e)-3-[3-(acetyloxy)-4-{[(2e)-3-methyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate)

INCHI for NP0292159 (methyl (2e)-3-[3-(acetyloxy)-4-{[(2e)-3-methyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate)

Structure for NP0292159 (methyl (2e)-3-[3-(acetyloxy)-4-{[(2e)-3-methyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate)

3D Structure for NP0292159 (methyl (2e)-3-[3-(acetyloxy)-4-{[(2e)-3-methyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}but-2-en-1-yl]oxy}phenyl]prop-2-enoate)