NP-MRD: Showing NP-Card for (4r)-2,6,6-trimethyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid (NP0186719)

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Record Information

Version

2.0

Created at

2022-09-04 02:40:57 UTC

Updated at

2022-09-04 02:40:57 UTC

NP-MRD ID

NP0186719

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r)-2,6,6-trimethyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid

Description

4Beta-[6-O-[3-(3,5-Dimethoxy-4-hydroxyphenyl)acryloyl]-beta-D-glucopyranosyloxy]-2,6,6-trimethyl-1-cyclohexene-1-carboxylic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. (4r)-2,6,6-trimethyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid is found in Gardenia jasminoides. Based on a literature review very few articles have been published on 4beta-[6-O-[3-(3,5-Dimethoxy-4-hydroxyphenyl)acryloyl]-beta-D-glucopyranosyloxy]-2,6,6-trimethyl-1-cyclohexene-1-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042204402D          

 39 41  0  0  1  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 38  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042204402D          

 39 41  0  0  1  0            999 V2000
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    7.8592  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 16 27  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  6  0  0  0
  5 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186719

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3CC(C)=C(C(O)=O)C(C)(C)C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O12/c1-13-8-15(11-27(2,3)20(13)25(33)34)38-26-24(32)23(31)22(30)18(39-26)12-37-19(28)7-6-14-9-16(35-4)21(29)17(10-14)36-5/h6-7,9-10,15,18,22-24,26,29-32H,8,11-12H2,1-5H3,(H,33,34)/b7-6+/t15-,18-,22-,23+,24-,26-/m1/s1

> <INCHI_KEY>
RNEQSBBQXWZUJN-ZDDKKOQHSA-N

> <FORMULA>
C27H36O12

> <MOLECULAR_WEIGHT>
552.573

> <EXACT_MASS>
552.220676599

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
56.714968275198515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid

> <JCHEM_LOGP>
1.8284003843333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.288252352361226

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2074034845074815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490924780415

> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999997

> <JCHEM_REFRACTIVITY>
136.58530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-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  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.004 -21.560   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.338 -23.870   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672 -27.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -28.490   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338 -30.030   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.672 -30.800   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      16.004 -30.800   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.477 -29.167   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.488 -27.453   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.670 -25.410   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.003 -23.870   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
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   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   16                                                       
CONECT   28   14   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   12   33                                                  
CONECT   33   32                                                            
CONECT   34    5   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35    3   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

Value	Source
4b-[6-O-[3-(3,5-Dimethoxy-4-hydroxyphenyl)acryloyl]-b-D-glucopyranosyloxy]-2,6,6-trimethyl-1-cyclohexene-1-carboxylate	Generator
4b-[6-O-[3-(3,5-Dimethoxy-4-hydroxyphenyl)acryloyl]-b-D-glucopyranosyloxy]-2,6,6-trimethyl-1-cyclohexene-1-carboxylic acid	Generator
4beta-[6-O-[3-(3,5-Dimethoxy-4-hydroxyphenyl)acryloyl]-beta-D-glucopyranosyloxy]-2,6,6-trimethyl-1-cyclohexene-1-carboxylate	Generator
4Β-[6-O-[3-(3,5-dimethoxy-4-hydroxyphenyl)acryloyl]-β-D-glucopyranosyloxy]-2,6,6-trimethyl-1-cyclohexene-1-carboxylate	Generator
4Β-[6-O-[3-(3,5-dimethoxy-4-hydroxyphenyl)acryloyl]-β-D-glucopyranosyloxy]-2,6,6-trimethyl-1-cyclohexene-1-carboxylic acid	Generator

Chemical Formula

C₂₇H₃₆O₁₂

Average Mass

552.5730 Da

Monoisotopic Mass

552.22068 Da

IUPAC Name

(4R)-2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid

Traditional Name

(4R)-2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3CC(C)=C(C(O)=O)C(C)(C)C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C27H36O12/c1-13-8-15(11-27(2,3)20(13)25(33)34)38-26-24(32)23(31)22(30)18(39-26)12-37-19(28)7-6-14-9-16(35-4)21(29)17(10-14)36-5/h6-7,9-10,15,18,22-24,26,29-32H,8,11-12H2,1-5H3,(H,33,34)/b7-6+/t15-,18-,22-,23+,24-,26-/m1/s1

InChI Key

RNEQSBBQXWZUJN-ZDDKKOQHSA-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
Gardenia jasminoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Dimethoxybenzene
Methoxyphenol
M-dimethoxybenzene
Methoxybenzene
Phenoxy compound
Styrene
Anisole
Phenol ether
Fatty acid ester
Alkyl aryl ether
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Monosaccharide
Monocyclic benzene moiety
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Ether
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
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
logP	1.83	ChemAxon
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	136.59 m³·mol⁻¹	ChemAxon
Polarizability	56.71 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

95790309

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r)-2,6,6-trimethyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid (NP0186719)

MOL for NP0186719 ((4r)-2,6,6-trimethyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid)

3D MOL for NP0186719 ((4r)-2,6,6-trimethyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid)

3D SDF for NP0186719 ((4r)-2,6,6-trimethyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid)

3D-SDF for NP0186719 ((4r)-2,6,6-trimethyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid)

PDB for NP0186719 ((4r)-2,6,6-trimethyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid)

3D PDB for NP0186719 ((4r)-2,6,6-trimethyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid)

SMILES for NP0186719 ((4r)-2,6,6-trimethyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid)

INCHI for NP0186719 ((4r)-2,6,6-trimethyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid)

Structure for NP0186719 ((4r)-2,6,6-trimethyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid)

3D Structure for NP0186719 ((4r)-2,6,6-trimethyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carboxylic acid)