NP-MRD: Showing NP-Card for (1s,3r,4s,5r)-3,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid (NP0219408)

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Record Information

Version

2.0

Created at

2022-09-05 20:23:07 UTC

Updated at

2022-09-05 20:23:07 UTC

NP-MRD ID

NP0219408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,4s,5r)-3,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid

Description

(1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1s,3r,4s,5r)-3,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid is found in Arnica montana. Based on a literature review very few articles have been published on (1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052222232D          

 43 45  0  0  1  0            999 V2000
    3.3360   -3.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -4.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1939   -3.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1906   -3.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0030   -3.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0030   -5.2192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  8 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052222232D          

 43 45  0  0  1  0            999 V2000
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    6.1640   -8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337   -9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -9.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856  -10.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731  -10.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428  -11.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909   -9.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -9.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   -9.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3781   -4.9327    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
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
 29 43  1  0  0  0  0
  8 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219408

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H26O15/c1-40-25(36)26(37)43-28(27(38)39)12-20(41-22(33)8-4-14-2-6-16(29)18(31)10-14)24(35)21(13-28)42-23(34)9-5-15-3-7-17(30)19(32)11-15/h2-11,20-21,24,29-32,35H,12-13H2,1H3,(H,38,39)/b8-4+,9-5+/t20-,21-,24-,28+/m1/s1

> <INCHI_KEY>
FDCWKQRNKFBQAS-CAKQFAHCSA-N

> <FORMULA>
C28H26O15

> <MOLECULAR_WEIGHT>
602.501

> <EXACT_MASS>
602.127170137

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.068084342187774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid

> <JCHEM_LOGP>
3.1715105946666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.907559422744962

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.160070032256997

> <JCHEM_PKA_STRONGEST_BASIC>
-3.604107440013008

> <JCHEM_POLAR_SURFACE_AREA>
243.64999999999995

> <JCHEM_REFRACTIVITY>
142.4797

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.227  -7.258   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.561  -8.028   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.895  -7.258   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.895  -5.718   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.228  -8.028   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.228  -9.568   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      11.562  -7.258   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.896  -8.028   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.422  -6.581   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.939  -6.313   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      12.432  -5.401   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.412  -8.295   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.939  -9.743   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.456 -10.010   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.445  -8.830   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.919  -7.383   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      18.962  -9.098   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.952  -7.918   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.469  -8.185   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.458  -7.006   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.975  -7.273   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.502  -8.720   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.018  -8.988   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      23.512  -9.900   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      24.039 -11.347   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      21.995  -9.633   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.949 -10.922   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.476 -12.369   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.432 -10.655   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.443 -11.835   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.969 -13.282   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.486 -13.549   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.979 -14.461   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.506 -15.909   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.516 -17.088   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.043 -18.535   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.053 -19.715   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.536 -19.448   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.547 -20.627   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.010 -18.001   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.493 -17.733   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.000 -16.821   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.906  -9.208   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12   43                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19                                                       
CONECT   27   13   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   43                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35                                                       
CONECT   43   29    8                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R,4S,5R)-3,5-Bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylate	Generator

Chemical Formula

C₂₈H₂₆O₁₅

Average Mass

602.5010 Da

Monoisotopic Mass

602.12717 Da

IUPAC Name

(1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid

Traditional Name

(1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H26O15/c1-40-25(36)26(37)43-28(27(38)39)12-20(41-22(33)8-4-14-2-6-16(29)18(31)10-14)24(35)21(13-28)42-23(34)9-5-15-3-7-17(30)19(32)11-15/h2-11,20-21,24,29-32,35H,12-13H2,1H3,(H,38,39)/b8-4+,9-5+/t20-,21-,24-,28+/m1/s1

InChI Key

FDCWKQRNKFBQAS-CAKQFAHCSA-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

Species Name	Source	Reference
Arnica montana	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Quinic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexanol
Fatty acid ester
Phenol
Fatty acyl
Cyclitol or derivatives
Benzenoid
Monocyclic benzene moiety
Enoate ester
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.17	ChemAxon
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	243.65 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	142.48 m³·mol⁻¹	ChemAxon
Polarizability	57.07 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

24709650

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

LOTUS database [Link]

Showing NP-Card for (1s,3r,4s,5r)-3,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid (NP0219408)

MOL for NP0219408 ((1s,3r,4s,5r)-3,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid)

3D MOL for NP0219408 ((1s,3r,4s,5r)-3,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid)

3D SDF for NP0219408 ((1s,3r,4s,5r)-3,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid)

3D-SDF for NP0219408 ((1s,3r,4s,5r)-3,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid)

PDB for NP0219408 ((1s,3r,4s,5r)-3,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid)

3D PDB for NP0219408 ((1s,3r,4s,5r)-3,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid)

SMILES for NP0219408 ((1s,3r,4s,5r)-3,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid)

INCHI for NP0219408 ((1s,3r,4s,5r)-3,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid)

Structure for NP0219408 ((1s,3r,4s,5r)-3,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid)

3D Structure for NP0219408 ((1s,3r,4s,5r)-3,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-1-[(2-methoxy-2-oxoacetyl)oxy]cyclohexane-1-carboxylic acid)