NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate (NP0276817)

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Record Information

Version

2.0

Created at

2022-09-09 01:07:55 UTC

Updated at

2022-09-09 01:07:55 UTC

NP-MRD ID

NP0276817

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate

Description

3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]Docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate is found in Rhoiptelea chiliantha. 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]Docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241501312D          

 68 74  0  0  0  0            999 V2000
    4.2081    9.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004241501312D          

 68 74  0  0  0  0            999 V2000
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 67 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276817

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC2C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C32)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H36O28/c41-5-14-24(50)30(56)32(58)39(63-14)68-37(61)9-4-13(46)23(49)27(53)17(9)19-20-18(28(54)31(57)29(19)55)16-8(3-12(45)22(48)26(16)52)36(60)65-33-25(51)15(6-42)64-40(34(33)66-38(20)62)67-35(59)7-1-10(43)21(47)11(44)2-7/h1-4,14-15,24-25,30,32-34,39-58H,5-6H2

> <INCHI_KEY>
FSINKPCYHCKRJR-UHFFFAOYSA-N

> <FORMULA>
C40H36O28

> <MOLECULAR_WEIGHT>
964.7

> <EXACT_MASS>
964.139310519

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
85.94198507320534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
-0.5787038093333333

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.710406807293356

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.243714807658957

> <JCHEM_PKA_STRONGEST_BASIC>
-5.67421173506136

> <JCHEM_POLAR_SURFACE_AREA>
487.8000000000001

> <JCHEM_REFRACTIVITY>
213.062

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate

> <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       7.855  18.505   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.863  17.341   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.359  15.885   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.367  14.721   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.863  13.266   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.871  12.102   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.367  10.647   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.855  10.356   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.376   9.483   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.888   9.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.896   8.610   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.408   8.901   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.392   7.154   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.892   6.805   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.880   6.863   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.327   5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.871   8.028   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.359   7.737   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.351   8.901   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.904  10.374   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.839   8.610   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.831   9.774   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335   7.154   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.822   6.863   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.343   5.990   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.855   6.281   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.276   4.832   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.771   3.377   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.376   5.408   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.384   4.244   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.896   4.535   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.400   5.990   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.912   6.281   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.416   7.737   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      15.920   5.117   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.433   5.408   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.441   4.244   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.953   4.535   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.937   2.789   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.945   1.625   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.425   2.498   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.920   1.043   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.416   3.662   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.904   3.371   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.400   1.916   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.408   0.752   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.803   0.098   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      11.888   1.625   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.384   0.170   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.880   2.789   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.367   2.498   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.359   3.662   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.863   5.117   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.847   3.371   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.343   1.916   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.831   1.625   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.327   0.170   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       3.822   2.789   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.310   2.498   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.327   4.244   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       3.318   5.408   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       5.839   4.535   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.351  12.975   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       6.847  11.520   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       6.343  14.139   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       4.831  13.848   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       6.847  15.594   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       5.839  16.759   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   67                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   63                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9   18                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   62                                                  
CONECT   26   25   18   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   50                                                  
CONECT   31   30   32   44                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   35                                                       
CONECT   44   31   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   30   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   62                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   25   54                                                  
CONECT   63    5   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65    3   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

View in JSmol

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0,.0,]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoic acid	Generator
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₀H₃₆O₂₈

Average Mass

964.7000 Da

Monoisotopic Mass

964.13931 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)OC2C(OC(=O)C4=CC(O)=C(O)C(O)=C4)OC(CO)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C32)C(O)C(O)C1O

InChI Identifier

InChI=1S/C40H36O28/c41-5-14-24(50)30(56)32(58)39(63-14)68-37(61)9-4-13(46)23(49)27(53)17(9)19-20-18(28(54)31(57)29(19)55)16-8(3-12(45)22(48)26(16)52)36(60)65-33-25(51)15(6-42)64-40(34(33)66-38(20)62)67-35(59)7-1-10(43)21(47)11(44)2-7/h1-4,14-15,24-25,30,32-34,39-58H,5-6H2

InChI Key

FSINKPCYHCKRJR-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
Rhoiptelea chiliantha	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Abietane diterpenoid
Phenanthrene
Hydrophenanthrene
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.06	ALOGPS
logP	-0.58	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	487.8 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	213.06 m³·mol⁻¹	ChemAxon
Polarizability	85.94 Å³	ChemAxon
Number of Rings	7	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 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate (NP0276817)

MOL for NP0276817 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate)

3D MOL for NP0276817 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate)

3D SDF for NP0276817 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate)

3D-SDF for NP0276817 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate)

PDB for NP0276817 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate)

3D PDB for NP0276817 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate)

SMILES for NP0276817 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate)

INCHI for NP0276817 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate)

Structure for NP0276817 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate)

3D Structure for NP0276817 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate)