NP-MRD: Showing NP-Card for n-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid (NP0309722)

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Record Information

Version

2.0

Created at

2022-09-11 04:31:11 UTC

Updated at

2022-09-11 04:31:11 UTC

NP-MRD ID

NP0309722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid

Description

N-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on N-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112206312D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309112206312D          

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    2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    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
  2  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
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  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
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  2  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCCC=CC(O)=NC=CC1=CC=C(OC2OC(C)C(O)C(O)C2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H51NO5/c1-24(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(34)33-23-22-27-18-20-28(21-19-27)38-32-25(3)30(35)31(36)26(4)37-32/h15,17-26,30-32,35-36H,5-14,16H2,1-4H3,(H,33,34)

> <INCHI_KEY>
YTUQPSVNRSJLTH-UHFFFAOYSA-N

> <FORMULA>
C32H51NO5

> <MOLECULAR_WEIGHT>
529.762

> <EXACT_MASS>
529.376723746

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.84097143564281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid

> <JCHEM_LOGP>
8.096512028236173

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.099808942130093

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.050366742891997

> <JCHEM_PKA_STRONGEST_BASIC>
6.752974108162371

> <JCHEM_POLAR_SURFACE_AREA>
91.51000000000002

> <JCHEM_REFRACTIVITY>
155.1209

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.338 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004 -24.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004 -26.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337 -24.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669 -24.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000 -24.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667 -26.180   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       4.001 -23.870   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.003 -26.950   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337 -24.640   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670 -22.330   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004 -24.640   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.338 -23.870   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.338 -26.950   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.670 -26.950   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336 -26.950   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   38                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   27   36                                                  
CONECT   36   35                                                            
CONECT   37   25   38                                                       
CONECT   38   37   22                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Value	Source
N-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidate	Generator

Chemical Formula

C₃₂H₅₁NO₅

Average Mass

529.7620 Da

Monoisotopic Mass

529.37672 Da

IUPAC Name

N-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid

Traditional Name

N-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCC=CC(O)=NC=CC1=CC=C(OC2OC(C)C(O)C(O)C2C)C=C1

InChI Identifier

InChI=1S/C32H51NO5/c1-24(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(34)33-23-22-27-18-20-28(21-19-27)38-32-25(3)30(35)31(36)26(4)37-32/h15,17-26,30-32,35-36H,5-14,16H2,1-4H3,(H,33,34)

InChI Key

YTUQPSVNRSJLTH-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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Styrene
Phenol ether
Benzenoid
Oxane
N-acyl-amine
Monosaccharide
Monocyclic benzene moiety
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
1,2-diol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	8.1	ChemAxon
pKa (Strongest Acidic)	5.05	ChemAxon
pKa (Strongest Basic)	6.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.51 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	155.12 m³·mol⁻¹	ChemAxon
Polarizability	64.84 Å³	ChemAxon
Number of Rings	2	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

163000137

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid (NP0309722)

MOL for NP0309722 (n-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid)

3D MOL for NP0309722 (n-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid)

3D SDF for NP0309722 (n-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid)

3D-SDF for NP0309722 (n-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid)

PDB for NP0309722 (n-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid)

3D PDB for NP0309722 (n-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid)

SMILES for NP0309722 (n-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid)

INCHI for NP0309722 (n-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid)

Structure for NP0309722 (n-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid)

3D Structure for NP0309722 (n-(2-{4-[(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy]phenyl}ethenyl)-15-methylhexadec-2-enimidic acid)