NP-MRD: Showing NP-Card for (+)-Malyngamide J (NP0079999)

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Record Information

Version

2.0

Created at

2022-04-29 01:03:20 UTC

Updated at

2022-04-29 01:03:20 UTC

NP-MRD ID

NP0079999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Malyngamide J

Description

SCHEMBL3134968 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. (+)-Malyngamide J is found in Lyngbya majuscula. Based on a literature review very few articles have been published on SCHEMBL3134968.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203032D          

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M  END

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M  END


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   14.1868   -4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   -6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460   -6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8710   -6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4585   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835   -6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8710   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1085   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   -7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3460   -7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3460   -8.9862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5210   -8.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1085   -8.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2835   -8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1085   -9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585   -9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3460  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855   -6.1283    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  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 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
 22 20  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  6  0  0  0
 32 31  1  1  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  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 41 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0079999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC[C@@H](C\C=C\CCC(=O)NCCC(=C)[C@]12O[C@H]1[C@H](O[C@H]1OC[C@H](OC)[C@@H](O)[C@@H]1OC)C=C(C)C2=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H53NO9/c1-7-8-9-10-12-15-24(38-4)16-13-11-14-17-27(35)34-19-18-23(3)33-30(37)22(2)20-25(31(33)43-33)42-32-29(40-6)28(36)26(39-5)21-41-32/h11,13,20,24-26,28-29,31-32,36H,3,7-10,12,14-19,21H2,1-2,4-6H3,(H,34,35)/b13-11+/t24-,25+,26-,28+,29-,31-,32+,33+/m0/s1

> <INCHI_KEY>
UZMVEOVJASEKLP-SRAVHFRASA-N

> <FORMULA>
C33H53NO9

> <MOLECULAR_WEIGHT>
607.785

> <EXACT_MASS>
607.372032291

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
69.9249749612269

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,7S)-N-{3-[(1S,5R,6S)-5-{[(2R,3S,4R,5S)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy}-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-en-1-yl}-7-methoxytetradec-4-enamide

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.579759807999999

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.495466414695287

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.98284834501213

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1596104011974409

> <JCHEM_POLAR_SURFACE_AREA>
125.08000000000003

> <JCHEM_REFRACTIVITY>
164.01769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,7S)-N-{3-[(1S,5R,6S)-5-{[(2R,3S,4R,5S)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy}-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-en-1-yl}-7-methoxytetradec-4-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      18.480 -10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.814 -11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.147 -10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.481 -11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.815 -10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.148 -11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.482 -10.669   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      26.482  -9.129   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      27.816  -8.359   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816 -11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149 -10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483 -11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817 -10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.150 -11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484 -10.669   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      34.484  -9.129   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      35.818 -11.439   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      37.152 -10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.485 -11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.819 -10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.819  -9.129   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.153 -11.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.693 -11.439   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      41.923 -10.106   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      43.463 -12.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.693 -14.107   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.153 -14.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.383 -12.773   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      38.843 -12.773   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      40.383 -15.440   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      45.003 -12.773   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      45.773 -14.107   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      47.313 -14.107   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      48.083 -15.440   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      47.313 -16.774   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      45.773 -16.774   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      45.003 -15.440   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      43.463 -15.440   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      42.693 -16.774   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      45.003 -18.108   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      48.083 -18.108   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      47.313 -19.442   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.146 -11.439   0.000  0.00  0.00           C+0
CONECT    1    2   43                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   28                                             
CONECT   23   22   24   25                                                  
CONECT   24   23   22                                                       
CONECT   25   23   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   22   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   25   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   36                                                            
CONECT   41   35   42                                                       
CONECT   42   41                                                            
CONECT   43    1                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₃NO₉

Average Mass

607.7850 Da

Monoisotopic Mass

607.37203 Da

IUPAC Name

(4E,7S)-N-{3-[(1S,5R,6S)-5-{[(2R,3S,4R,5S)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy}-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-en-1-yl}-7-methoxytetradec-4-enamide

Traditional Name

(4E,7S)-N-{3-[(1S,5R,6S)-5-{[(2R,3S,4R,5S)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy}-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-en-1-yl}-7-methoxytetradec-4-enamide

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@@H](C\C=C\CCC(=O)NCCC(=C)[C@]12O[C@H]1[C@H](O[C@H]1OC[C@H](OC)[C@@H](O)[C@@H]1OC)C=C(C)C2=O)OC

InChI Identifier

InChI=1S/C33H53NO9/c1-7-8-9-10-12-15-24(38-4)16-13-11-14-17-27(35)34-19-18-23(3)33-30(37)22(2)20-25(31(33)43-33)42-32-29(40-6)28(36)26(39-5)21-41-32/h11,13,20,24-26,28-29,31-32,36H,3,7-10,12,14-19,21H2,1-2,4-6H3,(H,34,35)/b13-11+/t24-,25+,26-,28+,29-,31-,32+,33+/m0/s1

InChI Key

UZMVEOVJASEKLP-SRAVHFRASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Lyngbya majuscula	-	KNApSAcK

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

O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Cyclohexenone
Fatty amide
Monosaccharide
Fatty acyl
Oxane
N-acyl-amine
Carboxamide group
Ketone
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Aldehyde
Alcohol
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.57	ALOGPS
logP	4.58	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.98	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	125.08 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	164.02 m³·mol⁻¹	ChemAxon
Polarizability	69.92 Å³	ChemAxon
Number of Rings	3	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

10285151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21673409

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Malyngamide J (NP0079999)

MOL for NP0079999 ((+)-Malyngamide J)

3D MOL for NP0079999 ((+)-Malyngamide J)

3D SDF for NP0079999 ((+)-Malyngamide J)

3D-SDF for NP0079999 ((+)-Malyngamide J)

PDB for NP0079999 ((+)-Malyngamide J)

3D PDB for NP0079999 ((+)-Malyngamide J)

SMILES for NP0079999 ((+)-Malyngamide J)

INCHI for NP0079999 ((+)-Malyngamide J)

Structure for NP0079999 ((+)-Malyngamide J)

3D Structure for NP0079999 ((+)-Malyngamide J)