NP-MRD: Showing NP-Card for [16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid (NP0286883)

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Record Information

Version

1.0

Created at

2022-09-09 15:41:00 UTC

Updated at

2022-09-09 15:41:00 UTC

NP-MRD ID

NP0286883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid

Description

2-[16,17,20-Trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]Icosa-1(18),15(19),16-trien-11-yl]acetic acid belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. [16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid is found in Pelargonium reniforme and Phyllanthus virgatus. 2-[16,17,20-Trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]Icosa-1(18),15(19),16-trien-11-yl]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507072D          

 44 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004251507072D          

 44 48  0  0  0  0            999 V2000
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    2.3697    4.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677    2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    2.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    3.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    4.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    4.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    5.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    4.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111    3.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    1.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    2.2909    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 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
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  0  0  0  0
 32 44  1  0  0  0  0
 22 44  1  0  0  0  0
 28 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0286883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C4=C3C(C(CC(O)=O)C(=O)OC1C2O)C(=O)O4

> <INCHI_IDENTIFIER>
InChI=1S/C26H22O18/c27-5-12-19-18(35)21(26(40-12)44-22(36)6-1-9(28)16(33)10(29)2-6)43-23(37)7-3-11(30)17(34)20-14(7)15(25(39)42-20)8(4-13(31)32)24(38)41-19/h1-3,8,12,15,18-19,21,26-30,33-35H,4-5H2,(H,31,32)

> <INCHI_KEY>
FUFSTUTVLLDTGB-UHFFFAOYSA-N

> <FORMULA>
C26H22O18

> <MOLECULAR_WEIGHT>
622.444

> <EXACT_MASS>
622.080613868

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
54.59286619478878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.4576863303333326

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.474926520291747

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1816111578510147

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7089431404399535

> <JCHEM_POLAR_SURFACE_AREA>
293.34

> <JCHEM_REFRACTIVITY>
133.4578

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0      15.056   5.580   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.475   5.422   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.146   4.380   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.495   2.880   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.371   1.827   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.047   0.383   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.642   0.206   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.056   0.981   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.932  -1.342   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.448  -1.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.971  -3.062   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.487  -3.334   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.977  -4.239   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.500  -5.688   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.462  -3.967   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.468  -5.144   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.939  -2.519   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.790   1.922   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.361   1.350   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.375   2.534   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.833   2.806   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.719   2.846   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.645   1.742   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.152   2.120   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.064   0.867   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.733   3.602   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.141   3.857   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.807   4.706   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.705   6.243   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.220   7.242   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.423   8.839   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.100   5.486   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.624   5.267   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.395   7.019   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.968   8.014   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.103   7.538   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.242   9.616   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.576   6.477   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.351   8.272   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.101   6.257   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.672   4.827   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.689   3.459   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.048   3.691   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.147   4.276   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
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                                                       
CONECT   18    5   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   44                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   44                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40    3   42                                                  
CONECT   42   41   18   43                                                  
CONECT   43   42                                                            
CONECT   44   32   22   28                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
2-[16,17,20-Trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1,.0,]icosa-1(18),15(19),16-trien-11-yl]acetate	Generator
2-[16,17,20-Trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetate	Generator

Chemical Formula

C₂₆H₂₂O₁₈

Average Mass

622.4440 Da

Monoisotopic Mass

622.08061 Da

IUPAC Name

2-[16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid

Traditional Name

[16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C4=C3C(C(CC(O)=O)C(=O)OC1C2O)C(=O)O4

InChI Identifier

InChI=1S/C26H22O18/c27-5-12-19-18(35)21(26(40-12)44-22(36)6-1-9(28)16(33)10(29)2-6)43-23(37)7-3-11(30)17(34)20-14(7)15(25(39)42-20)8(4-13(31)32)24(38)41-19/h1-3,8,12,15,18-19,21,26-30,33-35H,4-5H2,(H,31,32)

InChI Key

FUFSTUTVLLDTGB-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
Pelargonium reniforme	LOTUS Database	35616633
Phyllanthus virgatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Saccharolipid
Pentacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Benzenetriol
Pyrogallol derivative
Coumaran
Benzofuran
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Carboxylic acid
Alcohol
Primary alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	1.44	ALOGPS
logP	0.46	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	293.34 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.46 m³·mol⁻¹	ChemAxon
Polarizability	54.59 Å³	ChemAxon
Number of Rings	5	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

85124357

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid (NP0286883)

MOL for NP0286883 ([16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid)

3D MOL for NP0286883 ([16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid)

3D SDF for NP0286883 ([16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid)

3D-SDF for NP0286883 ([16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid)

PDB for NP0286883 ([16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid)

3D PDB for NP0286883 ([16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid)

SMILES for NP0286883 ([16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid)

INCHI for NP0286883 ([16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid)

Structure for NP0286883 ([16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid)

3D Structure for NP0286883 ([16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,14-tetraoxatetracyclo[10.6.1.1⁴,⁸.0¹⁵,¹⁹]icosa-1(18),15(19),16-trien-11-yl]acetic acid)