NP-MRD: Showing NP-Card for 3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate (NP0144966)

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Record Information

Version

2.0

Created at

2022-09-02 00:03:53 UTC

Updated at

2022-09-02 00:03:53 UTC

NP-MRD ID

NP0144966

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Sanguiin H4 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. Sanguiin H4 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, sanguiin H4 has been detected, but not quantified in, herbs and spices and tea. 3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate is found in Camellia reticulata, Euphorbia fischeriana, Geum japonicum, Hippophae rhamnoides, Juglans regia, Pelargonium reniforme, Rosa gallica, Rosa laevigata and Rubus chingii. This could make sanguiin H4 a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241208122D          

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M  END

     RDKit          3D

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M  END


  Mrv0541 02241208122D          

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    0.8606    2.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    3.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -2.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -2.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -2.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -1.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -0.6528    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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4 15  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  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  2  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H22O18/c28-5-13-19(36)22-23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)21(38)15(8)14-7(25(40)43-22)3-11(31)17(34)20(14)37/h1-4,13,19,22-23,27-38H,5H2

> <INCHI_KEY>
MBPYHNAWMKVREM-UHFFFAOYSA-N

> <FORMULA>
C27H22O18

> <MOLECULAR_WEIGHT>
634.4528

> <EXACT_MASS>
634.0806139

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.30817795188191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.095251979

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.921017785728631

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4059185352093095

> <JCHEM_PKA_STRONGEST_BASIC>
-5.54913758802049

> <JCHEM_POLAR_SURFACE_AREA>
310.65999999999997

> <JCHEM_REFRACTIVITY>
142.29569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -4.599  -1.884   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.599  -3.214   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.047  -1.551   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.267  -0.554   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.156  -6.761   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.047  -6.095   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.047  -4.765   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.830  -4.765   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.830  -3.214   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.830  -1.551   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.830  -0.221   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.830   1.329   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.720   1.329   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.819   1.329   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.267   1.329   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.267   2.659   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.819   2.659   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.594   3.989   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.146   3.989   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.272  -3.214   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.490  -3.102   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.490  -1.884   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.490   6.761   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.606   6.761   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.720   5.431   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.830   5.431   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.606   6.761   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.159   4.101   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.606   4.101   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.830   2.659   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.830   2.659   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.606   3.989   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.490   3.989   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.267   5.431   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.819   5.431   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.594   6.761   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.037  -4.655   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.261  -4.101   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.153  -4.101   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.599  -3.102   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.153  -2.105   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.261  -2.105   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.816  -3.102   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.146  -2.992   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.927  -1.219   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3   15                                                       
CONECT    5    6                                                            
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    3    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    4   14   16                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18                                                            
CONECT   20    9   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21                                                            
CONECT   23   34                                                            
CONECT   24   25                                                            
CONECT   25   24   26   32                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   26   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   12   30   32                                                  
CONECT   32   25   31   33                                                  
CONECT   33   16   32   34                                                  
CONECT   34   23   33   35                                                  
CONECT   35   18   34   36                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   21   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   38   42   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
1-O-Galloyl-2,3-(S)-hexahydroxydiphenoyl-a-D-glucopyranose	HMDB
3,4,5,14,20,21,22-Heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₇H₂₂O₁₈

Average Mass

634.4528 Da

Monoisotopic Mass

634.08061 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1O

InChI Identifier

InChI=1S/C27H22O18/c28-5-13-19(36)22-23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)21(38)15(8)14-7(25(40)43-22)3-11(31)17(34)20(14)37/h1-4,13,19,22-23,27-38H,5H2

InChI Key

MBPYHNAWMKVREM-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
Camellia reticulata	LOTUS Database	35616633
Euphorbia fischeriana	LOTUS Database	35616633
Geum japonicum	LOTUS Database	35616633
Hippophae rhamnoides	LOTUS Database	35616633
Juglans regia	LOTUS Database	35616633
Pelargonium reniforme	LOTUS Database	35616633
Rosa gallica	LOTUS Database	35616633
Rosa laevigata	LOTUS Database	35616633
Rubus chingii	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

Not Available

Substituents

Not Available

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	1.69	ALOGPS
logP	1.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.41	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	310.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.3 m³·mol⁻¹	ChemAxon
Polarizability	57.31 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	No	ChemAxon

External Links

HMDB ID

HMDB0029871

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001100

KNApSAcK ID

C00035668

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

13917512

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate (NP0144966)

MOL for NP0144966 (3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0144966 (3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0144966 (3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0144966 (3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate)

PDB for NP0144966 (3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0144966 (3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0144966 (3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0144966 (3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate)

Structure for NP0144966 (3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0144966 (3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate)