NP-MRD: Showing NP-Card for Vicinal diepoxide of alloaureothin (NP0331205)

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Record Information

Version

2.0

Created at

2022-12-13 17:54:02 UTC

Updated at

2024-09-03 04:14:53 UTC

NP-MRD ID

NP0331205

Natural Product DOI

https://doi.org/10.57994/0077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vicinal diepoxide of alloaureothin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312132218542D          

 33 37  0  0  1  0            999 V2000
    4.8262   -0.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1994   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5834   -0.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0445   -1.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3687   -1.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -3.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -4.3458    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6429   -4.9777    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9856   -4.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   -0.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195   -1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -2.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  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  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 13 25  1  6  0  0  0
 14 25  1  0  0  0  0
 13 26  1  6  0  0  0
 10 27  1  1  0  0  0
 11 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
  7 30  2  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  2  20   1  21  -1
M  END


  Mrv1652312132218542D          

 33 37  0  0  1  0            999 V2000
    4.8262   -0.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1994   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5834   -0.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0445   -1.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3687   -1.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -3.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -4.3458    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6429   -4.9777    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9856   -4.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   -0.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195   -1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -2.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  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  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 13 25  1  6  0  0  0
 14 25  1  0  0  0  0
 13 26  1  6  0  0  0
 10 27  1  1  0  0  0
 11 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
  7 30  2  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  2  20   1  21  -1
M  END
> <DATABASE_ID>
NP0331205

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O[C@@]1(C)[C@]1([H])O[C@]11CO[C@H](C1)C1=C(C)C(=O)C(C)=C(OC)O1)C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NO8/c1-11-16(24)12(2)19(27-4)29-17(11)15-9-22(10-28-15)20(31-22)21(3)18(30-21)13-5-7-14(8-6-13)23(25)26/h5-8,15,18,20H,9-10H2,1-4H3/t15-,18-,20+,21-,22-/m1/s1

> <INCHI_KEY>
SKBPKEGRROKAMU-BZGGIJSCSA-N

> <FORMULA>
C22H23NO8

> <MOLECULAR_WEIGHT>
429.425

> <EXACT_MASS>
429.142366705

$$$$

HEADER    PROTEIN                                 13-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-DEC-22         0                                  
HETATM    1  O   UNK     0       9.009  -0.558   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.602  -1.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.441  -2.716   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.687  -3.621   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.034  -3.342   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.788  -2.437   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.949  -0.905   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.703  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.239  -0.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       1.089  -1.089   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.950  -2.324   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -0.688  -3.207   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      -2.476  -3.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.487  -4.950   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.013  -6.398   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.530  -6.665   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -4.057  -8.112   0.000  0.00  0.00           N+1
HETATM   21  O   UNK     0      -3.067  -9.292   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0      -5.573  -8.379   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.520  -5.485   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.993  -4.038   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.217  -0.807   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.410  -2.324   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.239   2.016   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.703   1.540   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.356  -0.279   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.517   1.253   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.873  -4.874   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.466  -5.500   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   30                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   27   28                                             
CONECT   11   10   12   13   27                                             
CONECT   12   11                                                            
CONECT   13   11   14   25   26                                             
CONECT   14   13   15   16   25                                             
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24                                                       
CONECT   24   23   16                                                       
CONECT   25   13   14                                                       
CONECT   26   13                                                            
CONECT   27   10   11                                                       
CONECT   28   10   29                                                       
CONECT   29   28    8                                                       
CONECT   30    7    2   31                                                  
CONECT   31   30                                                            
CONECT   32    5   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃NO₈

Average Mass

429.4250 Da

Monoisotopic Mass

429.14237 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O[C@@]1(C)[C@]1([H])O[C@]11CO[C@H](C1)C1=C(C)C(=O)C(C)=C(OC)O1)C1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C22H23NO8/c1-11-16(24)12(2)19(27-4)29-17(11)15-9-22(10-28-15)20(31-22)21(3)18(30-21)13-5-7-14(8-6-13)23(25)26/h5-8,15,18,20H,9-10H2,1-4H3/t15-,18-,20+,21-,22-/m1/s1

InChI Key

SKBPKEGRROKAMU-BZGGIJSCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	ravishankar@niist.res.in	Not Available	Not Available	2022-12-13	View Spectrum
HMBC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	ravishankar@niist.res.in	Not Available	Not Available	2022-12-13	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	ravishankar@niist.res.in	Not Available	Not Available	2022-12-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	ravishankar@niist.res.in	Not Available	Not Available	2022-12-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	ravishankar@niist.res.in	Not Available	Not Available	2022-12-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	ravishankar@niist.res.in	Not Available	Not Available	2022-12-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	ravishankar@niist.res.in	Not Available	Not Available	2022-12-13	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Vicinal diepoxide of alloaureothin (NP0331205)

MOL for NP0331205 (Vicinal diepoxide of alloaureothin)

3D MOL for NP0331205 (Vicinal diepoxide of alloaureothin)

3D SDF for NP0331205 (Vicinal diepoxide of alloaureothin)

3D-SDF for NP0331205 (Vicinal diepoxide of alloaureothin)

PDB for NP0331205 (Vicinal diepoxide of alloaureothin)

3D PDB for NP0331205 (Vicinal diepoxide of alloaureothin)

SMILES for NP0331205 (Vicinal diepoxide of alloaureothin)

INCHI for NP0331205 (Vicinal diepoxide of alloaureothin)

Structure for NP0331205 (Vicinal diepoxide of alloaureothin)

3D Structure for NP0331205 (Vicinal diepoxide of alloaureothin)