Np mrd loader

Showing NP-Card for methoxy-akanthomycin (5) (NP0332789)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2024-04-20 01:32:20 UTC
Updated at2024-04-29 22:18:54 UTC
NP-MRD IDNP0332789
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethoxy-akanthomycin (5)
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0332789 (methoxy-akanthomycin (5))


  Mrv2104 01022304092D          

 22 23  0  0  1  0            999 V2000
    0.2779   -0.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -2.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -3.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -4.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -1.2980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8327   -1.7627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7098   -2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -0.7516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7452   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942    0.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9956    0.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -0.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3215   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -2.9480    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  2  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
  2  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 19 16  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  1  0  0  0
  8 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
Download

3D MOL for NP0332789 (methoxy-akanthomycin (5))

Download
3D SDF for NP0332789 (methoxy-akanthomycin (5))

  Mrv2104 01022304092D          

 22 23  0  0  1  0            999 V2000
    0.2779   -0.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -2.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -3.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -4.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -1.2980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8327   -1.7627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7098   -2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -0.7516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7452   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942    0.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9956    0.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -0.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3215   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -2.9480    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  2  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
  2  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 19 16  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  1  0  0  0
  8 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CON1C=CC(O)=C([C@@H]2[C@@H](C)C[C@@H](C)C[C@](C)(O)[C@H]2C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO4/c1-10-8-11(2)14(12(3)17(4,21)9-10)15-13(19)6-7-18(22-5)16(15)20/h6-7,10-12,14,19,21H,8-9H2,1-5H3/t10-,11+,12+,14-,17+/m1/s1

> <INCHI_KEY>
DAKLRKNVLARTNR-WHOOJLRASA-N

> <FORMULA>
C17H27NO4

> <MOLECULAR_WEIGHT>
309.406

> <EXACT_MASS>
309.194008353

$$$$

Download
3D-SDF for NP0332789 (methoxy-akanthomycin (5))
Download
PDB for NP0332789 (methoxy-akanthomycin (5))
HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  O   UNK     0       0.519  -0.883   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.519  -2.423   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.852  -3.193   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.852  -4.733   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.519  -5.503   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       0.519  -7.043   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.852  -7.813   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.815  -3.193   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.149  -2.423   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.421  -3.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.192  -4.813   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.893  -2.837   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.455  -1.403   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.991  -1.288   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.685  -0.069   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.163   0.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.725   1.594   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.890   1.028   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.034  -0.887   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.600  -0.325   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.815  -4.733   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.149  -5.503   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   21                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16    9   20                                                  
CONECT   20   19                                                            
CONECT   21    8    5   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

Download
3D PDB for NP0332789 (methoxy-akanthomycin (5))
Download
SMILES for NP0332789 (methoxy-akanthomycin (5))
CON1C=CC(O)=C([C@@H]2[C@@H](C)C[C@@H](C)C[C@](C)(O)[C@H]2C)C1=O
Download
INCHI for NP0332789 (methoxy-akanthomycin (5))
InChI=1S/C17H27NO4/c1-10-8-11(2)14(12(3)17(4,21)9-10)15-13(19)6-7-18(22-5)16(15)20/h6-7,10-12,14,19,21H,8-9H2,1-5H3/t10-,11+,12+,14-,17+/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC17H27NO4
Average Mass309.4060 Da
Monoisotopic Mass309.19401 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CON1C=CC(O)=C([C@@H]2[C@@H](C)C[C@@H](C)C[C@](C)(O)[C@H]2C)C1=O
InChI Identifier
InChI=1S/C17H27NO4/c1-10-8-11(2)14(12(3)17(4,21)9-10)15-13(19)6-7-18(22-5)16(15)20/h6-7,10-12,14,19,21H,8-9H2,1-5H3/t10-,11+,12+,14-,17+/m1/s1
InChI KeyDAKLRKNVLARTNR-WHOOJLRASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)peramunu.g.peramuna-1@ou.eduUniversity of OklahomaThilini Peramuna2024-04-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)peramunu.g.peramuna-1@ou.eduUniversity of OklahomaThilini Peramuna2024-04-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General ReferencesNot Available