NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-2,5-bis(hydroxymethyl)-3,4-bis({[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (NP0198736)

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Record Information

Version

2.0

Created at

2022-09-04 17:13:53 UTC

Updated at

2022-09-04 17:13:53 UTC

NP-MRD ID

NP0198736

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-2,5-bis(hydroxymethyl)-3,4-bis({[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

Description

[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-3,4-bis({[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-3,4-bis({[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219142D          

 71 75  0  0  1  0            999 V2000
    8.2178    3.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628    2.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9009    1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390    0.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    0.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291   -0.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -0.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9082   -1.3586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6533   -2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -2.3148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6111    0.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4998    4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8588    3.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067    4.4768    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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 23 41  1  0  0  0  0
 16 41  1  0  0  0  0
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 46 47  1  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
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 47 58  1  0  0  0  0
 14 59  1  0  0  0  0
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  5 65  2  0  0  0  0
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 66 69  2  0  0  0  0
  3 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END

     RDKit          3D

129133  0  0  0  0  0  0  0  0999 V2000
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   -1.2974   -4.5734   -1.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042219142D          

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M  END
> <DATABASE_ID>
NP0198736

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](OC(=O)\C=C\C4=CC(OC)=C(OC)C(OC)=C4)[C@@H]3OC(=O)\C=C\C3=CC(OC)=C(OC)C(OC)=C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C48H58O23/c1-57-28-16-25(17-29(58-2)42(28)63-7)10-13-36(51)66-23-35-39(54)40(55)41(56)47(67-35)71-48(24-50)46(69-38(53)15-12-27-20-32(61-5)44(65-9)33(21-27)62-6)45(34(22-49)70-48)68-37(52)14-11-26-18-30(59-3)43(64-8)31(19-26)60-4/h10-21,34-35,39-41,45-47,49-50,54-56H,22-24H2,1-9H3/b13-10+,14-11+,15-12+/t34-,35-,39-,40+,41-,45-,46+,47-,48+/m1/s1

> <INCHI_KEY>
SAEYGRJAEJSGJJ-QUYOPLFDSA-N

> <FORMULA>
C48H58O23

> <MOLECULAR_WEIGHT>
1002.969

> <EXACT_MASS>
1002.336888128

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
101.55624948480082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-3,4-bis({[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
3.153795799333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.04190953782059

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.184468595298732

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9821778099659797

> <JCHEM_POLAR_SURFACE_AREA>
290.80999999999995

> <JCHEM_REFRACTIVITY>
245.64599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-3,4-bis({[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      15.340   6.388   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.864   4.923   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.358   4.603   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.882   3.138   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.375   2.818   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.900   1.354   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.393   1.034   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.917  -0.431   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.948  -1.576   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.411  -0.751   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.935  -2.216   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.429  -2.536   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.953  -4.001   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.446  -4.321   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.971  -5.786   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.031  -5.786   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.538  -6.106   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.247  -7.835   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.771  -9.300   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.676 -10.546   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.208 -10.385   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.231  -9.300   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.326 -10.546   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.952 -11.953   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.484 -12.114   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.047 -13.198   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.673 -14.605   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.768 -15.851   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.395 -17.258   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.489 -18.504   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.116 -19.911   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.211 -21.157   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.042 -18.343   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.947 -19.589   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.479 -19.428   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.669 -16.936   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.200 -16.775   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.826 -15.368   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.237 -15.690   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.755  -7.835   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.291  -7.359   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.146  -8.390   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.466  -9.896   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.319  -7.914   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.463  -8.944   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.928  -8.468   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.072  -9.499   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.537  -9.023   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.681 -10.053   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.361 -11.560   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.857  -7.517   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.321  -7.041   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.466  -8.071   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.712  -6.486   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.033  -4.980   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.888  -3.949   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.248  -6.962   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.416  -3.176   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.910  -3.497   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.892  -1.712   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.861  -0.567   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.398  -1.392   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.874   0.073   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      10.345   3.963   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.821   5.427   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       9.790   6.572   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      10.266   8.036   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.327   5.748   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      12.803   7.212   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      11.773   8.357   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   69                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   65                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   63                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   59                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19   41                                             
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   29                                                       
CONECT   41   23   16   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   58                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   55   47                                                       
CONECT   59   14   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   12   64                                                  
CONECT   64   63                                                            
CONECT   65    5   66                                                       
CONECT   66   65   67   69                                                  
CONECT   67   66   68                                                       
CONECT   68   67                                                            
CONECT   69   66    3   70                                                  
CONECT   70   69   71                                                       
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  150    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-3,4-bis({[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₈H₅₈O₂₃

Average Mass

1002.9690 Da

Monoisotopic Mass

1002.33689 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](OC(=O)\C=C\C4=CC(OC)=C(OC)C(OC)=C4)[C@@H]3OC(=O)\C=C\C3=CC(OC)=C(OC)C(OC)=C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C48H58O23/c1-57-28-16-25(17-29(58-2)42(28)63-7)10-13-36(51)66-23-35-39(54)40(55)41(56)47(67-35)71-48(24-50)46(69-38(53)15-12-27-20-32(61-5)44(65-9)33(21-27)62-6)45(34(22-49)70-48)68-37(52)14-11-26-18-30(59-3)43(64-8)31(19-26)60-4/h10-21,34-35,39-41,45-47,49-50,54-56H,22-24H2,1-9H3/b13-10+,14-11+,15-12+/t34-,35-,39-,40+,41-,45-,46+,47-,48+/m1/s1

InChI Key

SAEYGRJAEJSGJJ-QUYOPLFDSA-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 coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
C-glycosyl compound
Tricarboxylic acid or derivatives
Methoxybenzene
Phenoxy compound
Styrene
Phenol ether
Anisole
Alkyl aryl ether
Fatty acid ester
Ketal
Fatty acyl
Benzenoid
Oxane
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Ether
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Polyol
Primary alcohol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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

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

163189369

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-2,5-bis(hydroxymethyl)-3,4-bis({[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (NP0198736)

MOL for NP0198736 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-2,5-bis(hydroxymethyl)-3,4-bis({[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

3D MOL for NP0198736 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-2,5-bis(hydroxymethyl)-3,4-bis({[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

3D SDF for NP0198736 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-2,5-bis(hydroxymethyl)-3,4-bis({[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0198736 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-2,5-bis(hydroxymethyl)-3,4-bis({[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

PDB for NP0198736 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-2,5-bis(hydroxymethyl)-3,4-bis({[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

3D PDB for NP0198736 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-2,5-bis(hydroxymethyl)-3,4-bis({[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

SMILES for NP0198736 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-2,5-bis(hydroxymethyl)-3,4-bis({[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

INCHI for NP0198736 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-2,5-bis(hydroxymethyl)-3,4-bis({[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

Structure for NP0198736 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-2,5-bis(hydroxymethyl)-3,4-bis({[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

3D Structure for NP0198736 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-2,5-bis(hydroxymethyl)-3,4-bis({[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate)