NP-MRD: Showing NP-Card for 4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-3,4-dihydro-2h-naphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (NP0318382)

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Record Information

Version

2.0

Created at

2022-09-11 18:50:40 UTC

Updated at

2022-09-11 18:50:41 UTC

NP-MRD ID

NP0318382

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-3,4-dihydro-2h-naphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Description

4,6,7-Trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. 4,6,7-Trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515022D          

 35 38  0  0  0  0            999 V2000
    1.9486    2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    4.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    4.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895    3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293    2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986    1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    0.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4445   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2695   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820   -1.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820    0.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8908   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099   -1.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340   -2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -0.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    0.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986   -2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103   -2.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034   -2.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    1.0175    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  1  0  0  0  0
  4  5  2  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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 10 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

     RDKit          3D

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   -1.8652    2.1063   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6277   -0.2838    0.1181 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1766    0.0786   -1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    0.6759   -0.9985 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0500    0.5546   -2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948    1.0393   -2.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -0.0657   -3.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3147   -0.7417   -0.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2874    1.2537    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5586   -0.6979    1.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8109    2.4323   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    0.5999   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241515022D          

 35 38  0  0  0  0            999 V2000
    1.9486    2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    4.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9895    3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7099   -1.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
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  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318382

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2=CC=CC=C2C(C)(CCC23OC(C(O)C2O)(C(O)=O)C(O)(C(O3)C(O)=O)C(O)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O12/c1-10-9-11-5-3-4-6-12(11)20(2,13(10)24)7-8-21-14(25)15(26)23(35-21,19(31)32)22(33,18(29)30)16(34-21)17(27)28/h3-6,10,13-16,24-26,33H,7-9H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)

> <INCHI_KEY>
JAYTZIVSSDVJBF-UHFFFAOYSA-N

> <FORMULA>
C23H28O12

> <MOLECULAR_WEIGHT>
496.465

> <EXACT_MASS>
496.158076342

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.32756181728721

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.4547341486666665

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.2931940918889016

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3982448079951846

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0642855844749954

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
112.13039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-3,4-dihydro-2H-naphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.637   3.759   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.056   4.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.248   5.885   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.667   6.484   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.859   8.012   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.278   8.610   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.505   7.680   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.314   6.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.895   5.554   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.703   4.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.241   4.102   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.046   2.524   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.517   2.070   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.860   0.569   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.361   0.226   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.030  -1.161   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.570  -1.161   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.340  -2.495   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.340   0.172   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.361  -2.549   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.361  -4.089   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.863  -2.891   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.392  -3.075   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.317  -4.363   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.860  -2.891   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.293  -1.161   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.656  -1.931   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.269  -2.599   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.656  -0.391   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.269   0.277   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.517  -4.393   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.046  -4.847   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.646  -5.440   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.284   3.427   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.093   1.899   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   12   34                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   26   29                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21   22   25                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   27   31                                             
CONECT   26   25   14                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   14   30                                                  
CONECT   30   29                                                            
CONECT   31   25   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   10    2   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Value	Source
4,6,7-Trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate	Generator

Chemical Formula

C₂₃H₂₈O₁₂

Average Mass

496.4650 Da

Monoisotopic Mass

496.15808 Da

IUPAC Name

4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Traditional Name

4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-3,4-dihydro-2H-naphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

CC1CC2=CC=CC=C2C(C)(CCC23OC(C(O)C2O)(C(O)=O)C(O)(C(O3)C(O)=O)C(O)=O)C1O

InChI Identifier

InChI=1S/C23H28O12/c1-10-9-11-5-3-4-6-12(11)20(2,13(10)24)7-8-21-14(25)15(26)23(35-21,19(31)32)22(33,18(29)30)16(34-21)17(27)28/h3-6,10,13-16,24-26,33H,7-9H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)

InChI Key

JAYTZIVSSDVJBF-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Oxepane
Ketal
Alpha-hydroxy acid
Meta-dioxane
Hydroxy acid
Monosaccharide
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Polyol
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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	0.38	ALOGPS
logP	0.45	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.13 m³·mol⁻¹	ChemAxon
Polarizability	47.33 Å³	ChemAxon
Number of Rings	4	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

LOTUS database [Link]

Showing NP-Card for 4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-3,4-dihydro-2h-naphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (NP0318382)

MOL for NP0318382 (4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-3,4-dihydro-2h-naphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D MOL for NP0318382 (4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-3,4-dihydro-2h-naphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D SDF for NP0318382 (4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-3,4-dihydro-2h-naphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D-SDF for NP0318382 (4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-3,4-dihydro-2h-naphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

PDB for NP0318382 (4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-3,4-dihydro-2h-naphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D PDB for NP0318382 (4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-3,4-dihydro-2h-naphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

SMILES for NP0318382 (4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-3,4-dihydro-2h-naphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

INCHI for NP0318382 (4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-3,4-dihydro-2h-naphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

Structure for NP0318382 (4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-3,4-dihydro-2h-naphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D Structure for NP0318382 (4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-3,4-dihydro-2h-naphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)