NP-MRD: Showing NP-Card for Salicinoyl 5-O-trans-cinnamoylquinate (NP0353602)

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Record Information

Version

2.0

Created at

2026-02-24 03:52:18 UTC

Updated at

2026-02-24 04:12:24 UTC

NP-MRD ID

NP0353602

Natural Product DOI

https://doi.org/10.57994/8141

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Salicinoyl 5-O-trans-cinnamoylquinate

Description

Salicinoyl 5-O-trans-cinnamoylquinate was first documented in 2021 (PMID: 34463498).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03252301042D          

 42 45  0  0  1  0            999 V2000
    4.6489   -7.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633   -8.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633   -8.9197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0778   -9.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778  -10.1572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7923  -10.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923  -11.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5068  -11.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212  -11.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9357  -11.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502  -11.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502  -10.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3646  -11.8072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8343  -12.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6468  -11.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4593  -10.8887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7414  -10.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9896  -11.5207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8020  -11.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7074  -12.2960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8949  -12.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2377  -12.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0502  -12.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323  -12.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5805  -13.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3929  -13.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9232  -13.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7357  -13.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2660  -14.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9838  -15.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1714  -15.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6411  -14.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5068  -12.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923  -13.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778  -12.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778  -11.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633  -10.5697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3633  -11.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489  -10.1572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9344  -10.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -9.3322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9344   -8.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  7 36  1  0  0  0  0
 37  5  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41  3  1  0  0  0  0
 41 42  1  6  0  0  0
M  END


  Mrv2104 03252301042D          

 42 45  0  0  1  0            999 V2000
    4.6489   -7.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633   -8.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633   -8.9197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0778   -9.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778  -10.1572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7923  -10.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923  -11.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5068  -11.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212  -11.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9357  -11.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502  -11.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502  -10.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3646  -11.8072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8343  -12.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6468  -11.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4593  -10.8887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7414  -10.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9896  -11.5207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8020  -11.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7074  -12.2960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8949  -12.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2377  -12.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0502  -12.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323  -12.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5805  -13.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3929  -13.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9232  -13.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7357  -13.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2660  -14.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9838  -15.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1714  -15.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6411  -14.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5068  -12.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923  -13.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778  -12.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778  -11.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633  -10.5697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3633  -11.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489  -10.1572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9344  -10.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -9.3322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9344   -8.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  7 36  1  0  0  0  0
 37  5  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41  3  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0353602

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(COC(=O)[C@]3(O)C[C@@H](O)[C@@H](O)[C@@H](C3)OC(=O)\C=C\C3=CC=CC=C3)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O13/c30-14-21-24(34)25(35)26(36)27(42-21)41-19-9-5-4-8-17(19)15-39-28(37)29(38)12-18(31)23(33)20(13-29)40-22(32)11-10-16-6-2-1-3-7-16/h1-11,18,20-21,23-27,30-31,33-36,38H,12-15H2/b11-10+/t18-,20-,21-,23-,24-,25+,26-,27-,29+/m1/s1

> <INCHI_KEY>
ALNXQFKEPDSECA-OCZRMYSDSA-N

> <FORMULA>
C29H34O13

> <MOLECULAR_WEIGHT>
590.578

> <EXACT_MASS>
590.199941155

$$$$

HEADER    PROTEIN                                 25-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-23         0                                  
HETATM    1  O   UNK     0       8.678 -14.340   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.012 -15.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.012 -16.650   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.345 -17.420   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.345 -18.960   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.679 -19.730   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.679 -21.270   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.013 -22.040   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.346 -21.270   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.680 -22.040   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.014 -21.270   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.014 -19.730   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.347 -22.040   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.357 -23.220   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.874 -20.593   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.391 -20.326   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.917 -18.879   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.381 -21.505   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      23.897 -21.238   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      21.854 -22.952   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.337 -23.220   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.844 -24.132   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      24.360 -23.865   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      24.887 -22.418   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      25.350 -25.044   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.867 -24.777   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.857 -25.957   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.373 -25.689   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.363 -26.869   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.837 -28.316   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.320 -28.584   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.330 -27.404   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.013 -23.580   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.679 -24.350   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.345 -23.580   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.345 -22.040   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.012 -19.730   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.012 -21.270   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.678 -18.960   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.344 -19.730   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.678 -17.420   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.344 -16.650   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   36                                                  
CONECT    8    7    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   21                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20   13                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33    8   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    7                                                       
CONECT   37    5   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    3   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₁₃

Average Mass

590.5780 Da

Monoisotopic Mass

590.19994 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C(COC(=O)[C@]3(O)C[C@@H](O)[C@@H](O)[C@@H](C3)OC(=O)\C=C\C3=CC=CC=C3)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C29H34O13/c30-14-21-24(34)25(35)26(36)27(42-21)41-19-9-5-4-8-17(19)15-39-28(37)29(38)12-18(31)23(33)20(13-29)40-22(32)11-10-16-6-2-1-3-7-16/h1-11,18,20-21,23-27,30-31,33-36,38H,12-15H2/b11-10+/t18-,20-,21-,23-,24-,25+,26-,27-,29+/m1/s1

InChI Key

ALNXQFKEPDSECA-OCZRMYSDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.0, Methanol-d4, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.0, Methanol-d4, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-24	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Casearia grewiifolia		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

Showing NP-Card for Salicinoyl 5-O-trans-cinnamoylquinate (NP0353602)

MOL for NP0353602 (Salicinoyl 5-O-trans-cinnamoylquinate)

3D MOL for NP0353602 (Salicinoyl 5-O-trans-cinnamoylquinate)

3D SDF for NP0353602 (Salicinoyl 5-O-trans-cinnamoylquinate)

3D-SDF for NP0353602 (Salicinoyl 5-O-trans-cinnamoylquinate)

PDB for NP0353602 (Salicinoyl 5-O-trans-cinnamoylquinate)

3D PDB for NP0353602 (Salicinoyl 5-O-trans-cinnamoylquinate)

SMILES for NP0353602 (Salicinoyl 5-O-trans-cinnamoylquinate)

INCHI for NP0353602 (Salicinoyl 5-O-trans-cinnamoylquinate)

Structure for NP0353602 (Salicinoyl 5-O-trans-cinnamoylquinate)

3D Structure for NP0353602 (Salicinoyl 5-O-trans-cinnamoylquinate)