NP-MRD: Showing NP-Card for (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(1r,15s,16s,19z,20r,22s)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol (NP0281107)

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Record Information

Version

2.0

Created at

2022-09-09 07:15:19 UTC

Updated at

2022-09-09 07:15:19 UTC

NP-MRD ID

NP0281107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(1r,15s,16s,19z,20r,22s)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol

Description

CHEBI:67507 Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(1r,15s,16s,19z,20r,22s)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol is found in Gardneria ovata. Based on a literature review very few articles have been published on CHEBI:67507.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209152D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309092209152D          

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    5.0234   -0.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837    0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140    1.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    2.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2707    0.2686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9966   -0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    0.7217    0.0000 C   0  0  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 17 30  2  0  0  0  0
 13 30  1  0  0  0  0
 10 30  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 15 33  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37  5  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39  7  1  6  0  0  0
 10 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC\C=C1/CN2[C@H]3C[C@@]45[C@@H]2C[C@@H]1[C@@H]3COC4=NC1=CC2=C(OCO2)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C51

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N2O10/c1-34-3-2-11-7-29-15-6-27-18(29)4-12(11)13(15)9-35-26(27)28-14-5-16-23(37-10-36-16)24(19(14)27)39-25-22(33)21(32)20(31)17(8-30)38-25/h2,5,12-13,15,17-18,20-22,25,30-33H,3-4,6-10H2,1H3/b11-2+/t12-,13-,15-,17+,18-,20+,21-,22+,25-,27-/m0/s1

> <INCHI_KEY>
ZXOASSJPZSDCOJ-JDVSSZFKSA-N

> <FORMULA>
C27H32N2O10

> <MOLECULAR_WEIGHT>
544.557

> <EXACT_MASS>
544.205695238

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
55.19857230765787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(1R,15S,16S,19Z,20R,22S)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0^{1,12}.0^{2,10}.0^{4,8}.0^{15,20}.0^{17,22}]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.8665370483333323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.196046207703994

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20008303204046

> <JCHEM_PKA_STRONGEST_BASIC>
8.540510334879377

> <JCHEM_POLAR_SURFACE_AREA>
151.9

> <JCHEM_REFRACTIVITY>
134.53990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(1R,15S,16S,19Z,20R,22S)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0^{1,12}.0^{2,10}.0^{4,8}.0^{15,20}.0^{17,22}]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.213  -5.369   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.105  -4.572   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.074  -3.033   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.392  -2.236   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.362  -0.696   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.308   0.455   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.546   1.475   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.241   3.028   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.982   3.242   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.444   2.615   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.609   4.230   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.950   5.009   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.884   3.759   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.423   3.728   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.166   2.379   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.370   1.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.830   1.092   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.033  -0.226   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.776  -1.575   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.316  -1.606   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.059  -2.955   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.599  -2.986   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.395  -1.668   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.262  -4.273   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.005  -5.622   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.723  -4.242   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.926  -5.560   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.980  -2.893   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.440  -2.862   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.087   2.441   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.377  -0.104   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.796   0.494   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.666   2.028   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.295   5.139   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.179   4.017   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.388   2.267   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.372   0.501   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.727  -0.228   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.378   1.347   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   39                                                  
CONECT    8    7    9   36                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   30   39                                             
CONECT   11   10   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   33                                                  
CONECT   16   15   17   31                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29                                                  
CONECT   29   28                                                            
CONECT   30   17   13   10                                                  
CONECT   31   16   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   15                                                       
CONECT   34   11   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    8   37                                                  
CONECT   37   36    5   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38    7   10                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂N₂O₁₀

Average Mass

544.5570 Da

Monoisotopic Mass

544.20570 Da

IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(1R,15S,16S,19Z,20R,22S)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0^{1,12}.0^{2,10}.0^{4,8}.0^{15,20}.0^{17,22}]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC\C=C1/CN2[C@H]3C[C@@]45[C@@H]2C[C@@H]1[C@@H]3COC4=NC1=CC2=C(OCO2)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C51

InChI Identifier

InChI=1S/C27H32N2O10/c1-34-3-2-11-7-29-15-6-27-18(29)4-12(11)13(15)9-35-26(27)28-14-5-16-23(37-10-36-16)24(19(14)27)39-25-22(33)21(32)20(31)17(8-30)38-25/h2,5,12-13,15,17-18,20-22,25,30-33H,3-4,6-10H2,1H3/b11-2+/t12-,13-,15-,17+,18-,20+,21-,22+,25-,27-/m0/s1

InChI Key

ZXOASSJPZSDCOJ-JDVSSZFKSA-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
Gardneria ovata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
3-alkylindole
Benzodioxole
Indole or derivatives
Indolizidine
Quinuclidine
Aralkylamine
Oxepane
Monosaccharide
Oxane
Piperidine
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Acetal
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organonitrogen compound
Alcohol
Amine
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glycoside (CHEBI:67507 )

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	-0.87	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	8.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.54 m³·mol⁻¹	ChemAxon
Polarizability	55.2 Å³	ChemAxon
Number of Rings	8	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26341625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54583045

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(1r,15s,16s,19z,20r,22s)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol (NP0281107)

MOL for NP0281107 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(1r,15s,16s,19z,20r,22s)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0281107 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(1r,15s,16s,19z,20r,22s)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0281107 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(1r,15s,16s,19z,20r,22s)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0281107 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(1r,15s,16s,19z,20r,22s)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol)

PDB for NP0281107 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(1r,15s,16s,19z,20r,22s)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0281107 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(1r,15s,16s,19z,20r,22s)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0281107 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(1r,15s,16s,19z,20r,22s)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0281107 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(1r,15s,16s,19z,20r,22s)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol)

Structure for NP0281107 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(1r,15s,16s,19z,20r,22s)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0281107 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(1r,15s,16s,19z,20r,22s)-19-(2-methoxyethylidene)-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]tricosa-2,4(8),9,11-tetraen-3-yl]oxy}oxane-3,4,5-triol)