NP-MRD: Showing NP-Card for (6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate (NP0188246)

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Record Information

Version

2.0

Created at

2022-09-04 04:32:59 UTC

Updated at

2022-09-04 04:33:00 UTC

NP-MRD ID

NP0188246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate

Description

(6-{[1,7-Bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. (6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate is found in Alnus rubra. The two aromatic rings are linked only by the heptane chain (6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512322D          

 44 47  0  0  0  0            999 V2000
   -0.7314   -7.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1913   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -4.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1618   -2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241512322D          

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    2.2391   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -1.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -4.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501   -5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -6.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -7.7564    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 22 29  1  0  0  0  0
 19 30  1  0  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  1  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
 17 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0188246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(COC(=O)C2=CC=CC=C2)OC(OC(CCC2=CC=C(O)C(O)=C2)CC(=O)CCC2=CC=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O12/c33-21(10-6-18-8-12-23(34)25(36)14-18)16-22(11-7-19-9-13-24(35)26(37)15-19)43-32-30(40)29(39)28(38)27(44-32)17-42-31(41)20-4-2-1-3-5-20/h1-5,8-9,12-15,22,27-30,32,34-40H,6-7,10-11,16-17H2

> <INCHI_KEY>
XAONUVWZDSSGIV-UHFFFAOYSA-N

> <FORMULA>
C32H36O12

> <MOLECULAR_WEIGHT>
612.628

> <EXACT_MASS>
612.220676599

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
62.84924670368649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.8326259569999985

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.712187684239163

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.083609129270425

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490926699156665

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
155.71699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate

> <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  O   UNK     0      -1.365 -13.897   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.357 -12.732   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.861 -11.277   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.373 -10.986   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.147 -10.113   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.357  -8.658   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.869  -8.367   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.373  -6.912   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.365  -5.748   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.886  -6.621   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.894  -7.785   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.406  -7.494   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.910  -6.039   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.902  -4.875   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.390  -5.166   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.659 -10.404   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.163 -11.859   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.676 -12.150   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.684 -10.986   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.180  -9.531   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.163  -7.785   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.651  -7.494   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.147  -6.039   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.155  -4.875   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.651  -3.419   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667  -5.166   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.676  -4.001   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.171  -6.621   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.196 -11.277   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.204 -10.113   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.700  -8.658   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.716 -10.404   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.725  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.237  -9.531   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.245  -8.367   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.757  -8.658   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.261 -10.113   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.774 -10.404   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.253 -11.277   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.757 -12.732   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.741 -10.986   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.155 -13.023   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.659 -14.479   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    5   17                                                       
CONECT   17   16   18   43                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22                                                       
CONECT   30   19   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   17    2   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
(6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoic acid	Generator

Chemical Formula

C₃₂H₃₆O₁₂

Average Mass

612.6280 Da

Monoisotopic Mass

612.22068 Da

IUPAC Name

(6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate

Traditional Name

(6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate

CAS Registry Number

Not Available

SMILES

OC1C(COC(=O)C2=CC=CC=C2)OC(OC(CCC2=CC=C(O)C(O)=C2)CC(=O)CCC2=CC=C(O)C(O)=C2)C(O)C1O

InChI Identifier

InChI=1S/C32H36O12/c33-21(10-6-18-8-12-23(34)25(36)14-18)16-22(11-7-19-9-13-24(35)26(37)15-19)43-32-30(40)29(39)28(38)27(44-32)17-42-31(41)20-4-2-1-3-5-20/h1-5,8-9,12-15,22,27-30,32,34-40H,6-7,10-11,16-17H2

InChI Key

XAONUVWZDSSGIV-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

Species Name	Source	Reference
Alnus rubra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Ketone
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	2.54	ALOGPS
logP	3.83	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	155.72 m³·mol⁻¹	ChemAxon
Polarizability	62.85 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 (6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate (NP0188246)

MOL for NP0188246 ((6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate)

3D MOL for NP0188246 ((6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate)

3D SDF for NP0188246 ((6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate)

3D-SDF for NP0188246 ((6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate)

PDB for NP0188246 ((6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate)

3D PDB for NP0188246 ((6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate)

SMILES for NP0188246 ((6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate)

INCHI for NP0188246 ((6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate)

Structure for NP0188246 ((6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate)

3D Structure for NP0188246 ((6-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl benzoate)