NP-MRD: Showing NP-Card for (1r,2s,6s,7r,8s,9r)-10-[(1e)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0²,⁶]undec-10-ene-9-carboxylic acid (NP0200804)

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Record Information

Version

2.0

Created at

2022-09-04 19:43:22 UTC

Updated at

2022-09-04 19:43:23 UTC

NP-MRD ID

NP0200804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,6s,7r,8s,9r)-10-[(1e)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0²,⁶]undec-10-ene-9-carboxylic acid

Description

Yunnaneic acid F, also known as yunnaneate F, belongs to the class of organic compounds known as cyclohexylphenols. Cyclohexylphenols are compounds containing a cyclohexane lined to a phenol group. (1r,2s,6s,7r,8s,9r)-10-[(1e)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0²,⁶]undec-10-ene-9-carboxylic acid is found in Salvia yunnanensis. Based on a literature review very few articles have been published on Yunnaneic acid F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221432D          

 43 47  0  0  1  0            999 V2000
    5.1185    2.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    2.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9626   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -0.1935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3878    0.2767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042221432D          

 43 47  0  0  1  0            999 V2000
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    6.0693    4.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376    5.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837    6.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    5.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078    5.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934    4.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1713    4.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473    4.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    2.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6790    3.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21  5  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  6  0  0  0
  2 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=C[C@@H]2[C@@H]([C@H]([C@H]1[C@]1(O)OC(=O)C[C@]21O)C(O)=O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O14/c30-16-4-1-12(7-18(16)32)8-20(26(36)37)42-21(34)6-3-14-9-15-23(13-2-5-17(31)19(33)10-13)24(27(38)39)25(14)29(41)28(15,40)11-22(35)43-29/h1-7,9-10,15,20,23-25,30-33,40-41H,8,11H2,(H,36,37)(H,38,39)/b6-3+/t15-,20-,23+,24-,25+,28+,29+/m1/s1

> <INCHI_KEY>
WBHJCHGJGDMNFI-KLFGPECSSA-N

> <FORMULA>
C29H26O14

> <MOLECULAR_WEIGHT>
598.513

> <EXACT_MASS>
598.132255517

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.82402410285008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6S,7R,8S,9R)-10-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0^{2,6}]undec-10-ene-9-carboxylic acid

> <JCHEM_LOGP>
1.4309769873333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.78215465261383

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0938443167021825

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9457625615929723

> <JCHEM_POLAR_SURFACE_AREA>
248.57999999999996

> <JCHEM_REFRACTIVITY>
142.61490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6S,7R,8S,9R)-10-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0^{2,6}]undec-10-ene-9-carboxylic acid

> <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  O   UNK     0       9.555   3.802   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.289   4.679   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.896   4.022   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.769   2.488   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.542   1.971   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.530  -0.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.856  -0.361   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.591   0.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.198  -0.141   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.070  -1.675   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.322  -2.332   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.588  -1.455   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.981  -2.112   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.460   0.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.726   0.958   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.068   0.737   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.859   1.885   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.453   2.929   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.580   4.464   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.060   2.272   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.111   2.708   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.770   1.706   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.278   1.392   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.350   2.302   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.345   1.135   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.190   1.262   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.144  -0.181   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.643   0.172   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.166   0.400   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.416   6.214   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.809   6.871   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.937   8.406   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.329   9.063   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.457  10.598   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.850  11.255   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.115  10.377   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.508  11.034   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.988   8.842   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.253   7.965   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.595   8.185   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.075   5.994   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.947   4.459   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.468   6.651   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   28                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9                                                       
CONECT   17    8   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17    5   22                                                  
CONECT   22   21   23   24   28                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27    7   22   29                                             
CONECT   29   28                                                            
CONECT   30    2   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33                                                       
CONECT   41   31   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
Yunnaneate F	Generator

Chemical Formula

C₂₉H₂₆O₁₄

Average Mass

598.5130 Da

Monoisotopic Mass

598.13226 Da

IUPAC Name

(1R,2S,6S,7R,8S,9R)-10-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0^{2,6}]undec-10-ene-9-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=C[C@@H]2[C@@H]([C@H]([C@H]1[C@]1(O)OC(=O)C[C@]21O)C(O)=O)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C29H26O14/c30-16-4-1-12(7-18(16)32)8-20(26(36)37)42-21(34)6-3-14-9-15-23(13-2-5-17(31)19(33)10-13)24(27(38)39)25(14)29(41)28(15,40)11-22(35)43-29/h1-7,9-10,15,20,23-25,30-33,40-41H,8,11H2,(H,36,37)(H,38,39)/b6-3+/t15-,20-,23+,24-,25+,28+,29+/m1/s1

InChI Key

WBHJCHGJGDMNFI-KLFGPECSSA-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
Salvia Yunnanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexylphenols. Cyclohexylphenols are compounds containing a cyclohexane lined to a phenol group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Cyclohexylphenols

Direct Parent

Cyclohexylphenols

Alternative Parents

Substituents

Cyclohexylphenol
Tetracarboxylic acid or derivatives
3-phenylpropanoic-acid
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Gamma butyrolactone
Fatty acyl
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Enoate ester
Tetrahydrofuran
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Carboxylic acid
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.43	ChemAxon
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	248.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	142.61 m³·mol⁻¹	ChemAxon
Polarizability	55.82 Å³	ChemAxon
Number of Rings	5	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

C00038032

Chemspider ID

8826532

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10651175

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,6s,7r,8s,9r)-10-[(1e)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0²,⁶]undec-10-ene-9-carboxylic acid (NP0200804)

MOL for NP0200804 ((1r,2s,6s,7r,8s,9r)-10-[(1e)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0²,⁶]undec-10-ene-9-carboxylic acid)

3D MOL for NP0200804 ((1r,2s,6s,7r,8s,9r)-10-[(1e)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0²,⁶]undec-10-ene-9-carboxylic acid)

3D SDF for NP0200804 ((1r,2s,6s,7r,8s,9r)-10-[(1e)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0²,⁶]undec-10-ene-9-carboxylic acid)

3D-SDF for NP0200804 ((1r,2s,6s,7r,8s,9r)-10-[(1e)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0²,⁶]undec-10-ene-9-carboxylic acid)

PDB for NP0200804 ((1r,2s,6s,7r,8s,9r)-10-[(1e)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0²,⁶]undec-10-ene-9-carboxylic acid)

3D PDB for NP0200804 ((1r,2s,6s,7r,8s,9r)-10-[(1e)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0²,⁶]undec-10-ene-9-carboxylic acid)

SMILES for NP0200804 ((1r,2s,6s,7r,8s,9r)-10-[(1e)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0²,⁶]undec-10-ene-9-carboxylic acid)

INCHI for NP0200804 ((1r,2s,6s,7r,8s,9r)-10-[(1e)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0²,⁶]undec-10-ene-9-carboxylic acid)

Structure for NP0200804 ((1r,2s,6s,7r,8s,9r)-10-[(1e)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0²,⁶]undec-10-ene-9-carboxylic acid)

3D Structure for NP0200804 ((1r,2s,6s,7r,8s,9r)-10-[(1e)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.0²,⁶]undec-10-ene-9-carboxylic acid)