NP-MRD: Showing NP-Card for (1s,3r,4r,5r)-4-[(3-carboxypropanoyl)oxy]-1,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxycyclohexane-1-carboxylic acid (NP0238139)

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Record Information

Version

2.0

Created at

2022-09-06 21:28:34 UTC

Updated at

2022-09-06 21:28:34 UTC

NP-MRD ID

NP0238139

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,4r,5r)-4-[(3-carboxypropanoyl)oxy]-1,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxycyclohexane-1-carboxylic acid

Description

1Beta,5alpha-Bis[[3-(3,4-dihydroxyphenyl)propenoyl]oxy]-3beta-hydroxy-4beta-[[3-carboxypropionyl]oxy]-1alpha-cyclohexanecarboxylic 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,4r,5r)-4-[(3-carboxypropanoyl)oxy]-1,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxycyclohexane-1-carboxylic acid is found in Arctium lappa. Based on a literature review very few articles have been published on 1beta,5alpha-Bis[[3-(3,4-dihydroxyphenyl)propenoyl]oxy]-3beta-hydroxy-4beta-[[3-carboxypropionyl]oxy]-1alpha-cyclohexanecarboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223282D          

 44 46  0  0  1  0            999 V2000
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3289   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164   -3.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342   -3.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9861   -2.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   -1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0201   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019   -3.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 37 44  1  0  0  0  0
M  END

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309062223282D          

 44 46  0  0  1  0            999 V2000
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    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   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
  2  4  1  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
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  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  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 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
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 37 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238139

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H28O15/c30-17-5-1-15(11-19(17)32)3-8-24(37)42-22-14-29(28(40)41,13-21(34)27(22)43-25(38)10-7-23(35)36)44-26(39)9-4-16-2-6-18(31)20(33)12-16/h1-6,8-9,11-12,21-22,27,30-34H,7,10,13-14H2,(H,35,36)(H,40,41)/b8-3+,9-4+/t21-,22-,27-,29+/m1/s1

> <INCHI_KEY>
KMMYGGBDWQYIPW-WDDIIZOCSA-N

> <FORMULA>
C29H28O15

> <MOLECULAR_WEIGHT>
616.528

> <EXACT_MASS>
616.142820202

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
59.30261489793251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.424218473999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.857798014401911

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1058401478973954

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2473534857601924

> <JCHEM_POLAR_SURFACE_AREA>
254.64999999999992

> <JCHEM_REFRACTIVITY>
146.80899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.681  -5.750   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.164  -6.018   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.637  -7.465   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.174  -4.838   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.701  -3.391   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.711  -2.211   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.194  -2.479   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.204  -1.299   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.731   0.148   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.741   1.328   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.248   0.416   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.774   1.863   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.238  -0.764   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.660  -5.750   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.177  -6.018   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      15.134  -4.303   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.340 -11.550   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      26.674 -12.320   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      24.006 -13.860   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   31                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   27   30                                             
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                                                            
CONECT   30   13   31                                                       
CONECT   31   30    9   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   37                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
1b,5a-Bis[[3-(3,4-dihydroxyphenyl)propenoyl]oxy]-3b-hydroxy-4b-[[3-carboxypropionyl]oxy]-1a-cyclohexanecarboxylate	Generator
1b,5a-Bis[[3-(3,4-dihydroxyphenyl)propenoyl]oxy]-3b-hydroxy-4b-[[3-carboxypropionyl]oxy]-1a-cyclohexanecarboxylic acid	Generator
1beta,5alpha-Bis[[3-(3,4-dihydroxyphenyl)propenoyl]oxy]-3beta-hydroxy-4beta-[[3-carboxypropionyl]oxy]-1alpha-cyclohexanecarboxylate	Generator
1Β,5α-bis[[3-(3,4-dihydroxyphenyl)propenoyl]oxy]-3β-hydroxy-4β-[[3-carboxypropionyl]oxy]-1α-cyclohexanecarboxylate	Generator
1Β,5α-bis[[3-(3,4-dihydroxyphenyl)propenoyl]oxy]-3β-hydroxy-4β-[[3-carboxypropionyl]oxy]-1α-cyclohexanecarboxylic acid	Generator

Chemical Formula

C₂₉H₂₈O₁₅

Average Mass

616.5280 Da

Monoisotopic Mass

616.14282 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H28O15/c30-17-5-1-15(11-19(17)32)3-8-24(37)42-22-14-29(28(40)41,13-21(34)27(22)43-25(38)10-7-23(35)36)44-26(39)9-4-16-2-6-18(31)20(33)12-16/h1-6,8-9,11-12,21-22,27,30-34H,7,10,13-14H2,(H,35,36)(H,40,41)/b8-3+,9-4+/t21-,22-,27-,29+/m1/s1

InChI Key

KMMYGGBDWQYIPW-WDDIIZOCSA-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
Arctium lappa	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
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
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

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

8321189

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10145680

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,4r,5r)-4-[(3-carboxypropanoyl)oxy]-1,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxycyclohexane-1-carboxylic acid (NP0238139)

MOL for NP0238139 ((1s,3r,4r,5r)-4-[(3-carboxypropanoyl)oxy]-1,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxycyclohexane-1-carboxylic acid)

3D MOL for NP0238139 ((1s,3r,4r,5r)-4-[(3-carboxypropanoyl)oxy]-1,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxycyclohexane-1-carboxylic acid)

3D SDF for NP0238139 ((1s,3r,4r,5r)-4-[(3-carboxypropanoyl)oxy]-1,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxycyclohexane-1-carboxylic acid)

3D-SDF for NP0238139 ((1s,3r,4r,5r)-4-[(3-carboxypropanoyl)oxy]-1,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxycyclohexane-1-carboxylic acid)

PDB for NP0238139 ((1s,3r,4r,5r)-4-[(3-carboxypropanoyl)oxy]-1,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxycyclohexane-1-carboxylic acid)

3D PDB for NP0238139 ((1s,3r,4r,5r)-4-[(3-carboxypropanoyl)oxy]-1,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxycyclohexane-1-carboxylic acid)

SMILES for NP0238139 ((1s,3r,4r,5r)-4-[(3-carboxypropanoyl)oxy]-1,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxycyclohexane-1-carboxylic acid)

INCHI for NP0238139 ((1s,3r,4r,5r)-4-[(3-carboxypropanoyl)oxy]-1,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxycyclohexane-1-carboxylic acid)

Structure for NP0238139 ((1s,3r,4r,5r)-4-[(3-carboxypropanoyl)oxy]-1,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxycyclohexane-1-carboxylic acid)

3D Structure for NP0238139 ((1s,3r,4r,5r)-4-[(3-carboxypropanoyl)oxy]-1,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxycyclohexane-1-carboxylic acid)