NP-MRD: Showing NP-Card for 10,11-Dihydro-24-hydroxyaflavinine (NP0141317)

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Record Information

Version

2.0

Created at

2022-06-29 22:44:19 UTC

Updated at

2022-06-29 22:44:20 UTC

NP-MRD ID

NP0141317

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,11-Dihydro-24-hydroxyaflavinine

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200442D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306302200442D          

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M  END
> <DATABASE_ID>
NP0141317

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(C)C(C)CC(O)CC22CCC(C(C12)C1=CC2=CC=CC=C2N1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H41NO2/c1-17-10-12-27(5)18(2)14-20(30)16-28(27)13-11-21(26(3,4)31)24(25(17)28)23-15-19-8-6-7-9-22(19)29-23/h6-9,15,17-18,20-21,24-25,29-31H,10-14,16H2,1-5H3

> <INCHI_KEY>
ZNPZDEJOIANYNU-UHFFFAOYSA-N

> <FORMULA>
C28H41NO2

> <MOLECULAR_WEIGHT>
423.641

> <EXACT_MASS>
423.313729564

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       6.520  -0.449   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.241   0.409   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.859  -0.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.580   0.588   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.683   2.124   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.113   2.697   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.560   4.199   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.853   5.150   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.821   3.919   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.065   2.803   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.344   1.945   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.727   2.624   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.830   4.161   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.551   5.018   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.169   4.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.212   4.840   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.595   5.519   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.533   6.222   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.891   3.457   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.006   1.767   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.452   2.297   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.403   1.086   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.939   0.983   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.618  -0.399   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.761  -1.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.224  -1.575   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.545  -0.193   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.064   0.228   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       2.060   6.676   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.025   1.606   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.393   1.284   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   31                                             
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11   15                                             
CONECT   11   10    2   12                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   12   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   20                                                       
CONECT   29    8                                                            
CONECT   30    6                                                            
CONECT   31    5                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₁NO₂

Average Mass

423.6410 Da

Monoisotopic Mass

423.31373 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1CCC2(C)C(C)CC(O)CC22CCC(C(C12)C1=CC2=CC=CC=C2N1)C(C)(C)O

InChI Identifier

InChI=1S/C28H41NO2/c1-17-10-12-27(5)18(2)14-20(30)16-28(27)13-11-21(26(3,4)31)24(25(17)28)23-15-19-8-6-7-9-22(19)29-23/h6-9,15,17-18,20-21,24-25,29-31H,10-14,16H2,1-5H3

InChI Key

ZNPZDEJOIANYNU-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

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 10,11-Dihydro-24-hydroxyaflavinine (NP0141317)

MOL for NP0141317 (10,11-Dihydro-24-hydroxyaflavinine)

3D MOL for NP0141317 (10,11-Dihydro-24-hydroxyaflavinine)

3D SDF for NP0141317 (10,11-Dihydro-24-hydroxyaflavinine)

3D-SDF for NP0141317 (10,11-Dihydro-24-hydroxyaflavinine)

PDB for NP0141317 (10,11-Dihydro-24-hydroxyaflavinine)

3D PDB for NP0141317 (10,11-Dihydro-24-hydroxyaflavinine)

SMILES for NP0141317 (10,11-Dihydro-24-hydroxyaflavinine)

INCHI for NP0141317 (10,11-Dihydro-24-hydroxyaflavinine)

Structure for NP0141317 (10,11-Dihydro-24-hydroxyaflavinine)

3D Structure for NP0141317 (10,11-Dihydro-24-hydroxyaflavinine)