NP-MRD: Showing NP-Card for 3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-n-heptadecyl-2-hydroxypropanimidic acid (NP0280277)

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Record Information

Version

2.0

Created at

2022-09-09 05:58:18 UTC

Updated at

2022-09-09 05:58:18 UTC

NP-MRD ID

NP0280277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-n-heptadecyl-2-hydroxypropanimidic acid

Description

3-({4,5-Dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-N-heptadecyl-2-hydroxypropanimidic acid belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Based on a literature review very few articles have been published on 3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-N-heptadecyl-2-hydroxypropanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092207582D          

 38 38  0  0  0  0            999 V2000
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    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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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309092207582D          

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   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -15.2625    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
  4  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280277

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCN=C(O)C(O)COC1OC(CO)C(O)C(O)C1N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H54N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-27(36)22(33)20-37-28-24(30-21(2)32)26(35)25(34)23(19-31)38-28/h22-26,28,31,33-35H,3-20H2,1-2H3,(H,29,36)(H,30,32)

> <INCHI_KEY>
RXJBVNWRPIDPIY-UHFFFAOYSA-N

> <FORMULA>
C28H54N2O8

> <MOLECULAR_WEIGHT>
546.746

> <EXACT_MASS>
546.388016707

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.73921664588696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-N-heptadecyl-2-hydroxypropanimidic acid

> <JCHEM_LOGP>
1.9270649512460485

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.741243806434704

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.5544624244945355

> <JCHEM_PKA_STRONGEST_BASIC>
11.911054361148036

> <JCHEM_POLAR_SURFACE_AREA>
164.56000000000003

> <JCHEM_REFRACTIVITY>
145.347

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-N-heptadecyl-2-hydroxypropanimidic acid

> <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      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      34.676 -23.100   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      36.009 -25.410   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      37.343 -21.560   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      40.010 -23.100   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      41.344 -23.870   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      42.678 -23.100   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      44.011 -23.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.345 -23.100   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      45.345 -21.560   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      44.011 -25.410   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      45.345 -26.180   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      42.678 -26.180   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      42.678 -27.720   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      40.010 -26.180   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      40.010 -27.720   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.677 -28.490   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      41.344 -28.490   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

View in JSmol

Synonyms

Value	Source
3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-N-heptadecyl-2-hydroxypropanimidate	Generator

Chemical Formula

C₂₈H₅₄N₂O₈

Average Mass

546.7460 Da

Monoisotopic Mass

546.38802 Da

IUPAC Name

3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-N-heptadecyl-2-hydroxypropanimidic acid

Traditional Name

3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-N-heptadecyl-2-hydroxypropanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCN=C(O)C(O)COC1OC(CO)C(O)C(O)C1N=C(C)O

InChI Identifier

InChI=1S/C28H54N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-27(36)22(33)20-37-28-24(30-21(2)32)26(35)25(34)23(19-31)38-28/h22-26,28,31,33-35H,3-20H2,1-2H3,(H,29,36)(H,30,32)

InChI Key

RXJBVNWRPIDPIY-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	1.93	ChemAxon
pKa (Strongest Acidic)	-4.6	ChemAxon
pKa (Strongest Basic)	11.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.56 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	145.35 m³·mol⁻¹	ChemAxon
Polarizability	65.74 Å³	ChemAxon
Number of Rings	1	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

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

162815762

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-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-n-heptadecyl-2-hydroxypropanimidic acid (NP0280277)

MOL for NP0280277 (3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-n-heptadecyl-2-hydroxypropanimidic acid)

3D MOL for NP0280277 (3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-n-heptadecyl-2-hydroxypropanimidic acid)

3D SDF for NP0280277 (3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-n-heptadecyl-2-hydroxypropanimidic acid)

3D-SDF for NP0280277 (3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-n-heptadecyl-2-hydroxypropanimidic acid)

PDB for NP0280277 (3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-n-heptadecyl-2-hydroxypropanimidic acid)

3D PDB for NP0280277 (3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-n-heptadecyl-2-hydroxypropanimidic acid)

SMILES for NP0280277 (3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-n-heptadecyl-2-hydroxypropanimidic acid)

INCHI for NP0280277 (3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-n-heptadecyl-2-hydroxypropanimidic acid)

Structure for NP0280277 (3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-n-heptadecyl-2-hydroxypropanimidic acid)

3D Structure for NP0280277 (3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-n-heptadecyl-2-hydroxypropanimidic acid)