NP-MRD: Showing NP-Card for 3-Acetyl-1,5-dicaffeoylquinic acid (NP0350756)

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Record Information

Version

2.0

Created at

2025-02-25 22:13:03 UTC

Updated at

2025-06-11 05:37:20 UTC

NP-MRD ID

NP0350756

Natural Product DOI

https://doi.org/10.57994/3740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Acetyl-1,5-dicaffeoylquinic acid

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252322202D          

 40 42  0  0  1  0            999 V2000
   -0.8465   -0.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2481   -1.0678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7784   -0.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    0.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    3.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353    3.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656    4.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    2.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162    0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -3.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -3.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -1.5565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9071   -1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -0.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
  5 16  2  0  0  0  0
  3 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
 20 31  2  0  0  0  0
 18 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 18 35  1  0  0  0  0
 36 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END


  Mrv2104 05252322202D          

 40 42  0  0  1  0            999 V2000
   -0.8465   -0.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2481   -1.0678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7784   -0.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    0.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    3.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353    3.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656    4.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    2.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162    0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -3.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -3.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -1.5565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9071   -1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -0.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
  5 16  2  0  0  0  0
  3 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
 20 31  2  0  0  0  0
 18 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 18 35  1  0  0  0  0
 36 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350756

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@](C[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O)(OC(=O)CCC1=CC=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O13/c1-14(28)38-21-12-27(26(36)37,40-24(34)9-5-16-3-7-18(30)20(32)11-16)13-22(25(21)35)39-23(33)8-4-15-2-6-17(29)19(31)10-15/h2-4,6-8,10-11,21-22,25,29-32,35H,5,9,12-13H2,1H3,(H,36,37)/b8-4+/t21-,22-,25-,27+/m0/s1

> <INCHI_KEY>
FKLRNRXDDFFWLT-OLPRIEQHSA-N

> <FORMULA>
C27H28O13

> <MOLECULAR_WEIGHT>
560.508

> <EXACT_MASS>
560.152990962

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.89777736602825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4S,5S)-3-(acetyloxy)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-{[3-(3,4-dihydroxyphenyl)propanoyl]oxy}-4-hydroxycyclohexane-1-carboxylic acid

> <JCHEM_LOGP>
2.2854989039999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.945677294347721

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.235033814925025

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6038368559167426

> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999997

> <JCHEM_REFRACTIVITY>
134.8224

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,5S)-3-(acetyloxy)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-{[3-(3,4-dihydroxyphenyl)propanoyl]oxy}-4-hydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  O   UNK     0      -1.580  -0.279   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.053  -1.726   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.463  -1.993   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.453  -0.813   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.926   0.634   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.916   1.813   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.390   3.261   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.379   4.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.853   5.887   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.843   7.067   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.359   6.800   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.349   7.979   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.886   5.353   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.403   5.085   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.896   4.173   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.590   0.901   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.990  -3.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.527  -6.067   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.043  -6.335   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.463  -7.247   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.517  -4.353   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.043  -2.905   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.560  -2.638   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.087  -1.191   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.603  -0.923   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.097  -0.011   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8                                                       
CONECT   16    5                                                            
CONECT   17    3   18                                                       
CONECT   18   17   19   32   35                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23                                                       
CONECT   31   20                                                            
CONECT   32   18   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   18   36                                                       
CONECT   36   35    2   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₈O₁₃

Average Mass

560.5080 Da

Monoisotopic Mass

560.15299 Da

IUPAC Name

(1R,3S,4S,5S)-3-(acetyloxy)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-{[3-(3,4-dihydroxyphenyl)propanoyl]oxy}-4-hydroxycyclohexane-1-carboxylic acid

Traditional Name

(1R,3S,4S,5S)-3-(acetyloxy)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-{[3-(3,4-dihydroxyphenyl)propanoyl]oxy}-4-hydroxycyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@](C[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O)(OC(=O)CCC1=CC=C(O)C(O)=C1)C(O)=O

InChI Identifier

InChI=1S/C27H28O13/c1-14(28)38-21-12-27(26(36)37,40-24(34)9-5-16-3-7-18(30)20(32)11-16)13-22(25(21)35)39-23(33)8-4-15-2-6-17(29)19(31)10-15/h2-4,6-8,10-11,21-22,25,29-32,35H,5,9,12-13H2,1H3,(H,36,37)/b8-4+/t21-,22-,25-,27+/m0/s1

InChI Key

FKLRNRXDDFFWLT-OLPRIEQHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	[email protected]	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	[email protected]	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	[email protected]	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD3OD, experimental)	[email protected]	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-25	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

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
logP	2.29	ChemAxon
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.35 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	134.82 m³·mol⁻¹	ChemAxon
Polarizability	53.9 Å³	ChemAxon
Number of Rings	3	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3-Acetyl-1,5-dicaffeoylquinic acid (NP0350756)

MOL for NP0350756 (3-Acetyl-1,5-dicaffeoylquinic acid)

3D MOL for NP0350756 (3-Acetyl-1,5-dicaffeoylquinic acid)

3D SDF for NP0350756 (3-Acetyl-1,5-dicaffeoylquinic acid)

3D-SDF for NP0350756 (3-Acetyl-1,5-dicaffeoylquinic acid)

PDB for NP0350756 (3-Acetyl-1,5-dicaffeoylquinic acid)

3D PDB for NP0350756 (3-Acetyl-1,5-dicaffeoylquinic acid)

SMILES for NP0350756 (3-Acetyl-1,5-dicaffeoylquinic acid)

INCHI for NP0350756 (3-Acetyl-1,5-dicaffeoylquinic acid)

Structure for NP0350756 (3-Acetyl-1,5-dicaffeoylquinic acid)

3D Structure for NP0350756 (3-Acetyl-1,5-dicaffeoylquinic acid)