Np mrd loader

Showing NP-Card for Albanitrile E (NP0353034)

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Record Information
Version2.0
Created at2026-02-17 00:46:09 UTC
Updated at2026-02-17 04:01:32 UTC
NP-MRD IDNP0353034
Natural Product DOIhttps://doi.org/10.57994/7360
Secondary Accession NumbersNone
Natural Product Identification
Common NameAlbanitrile E
Description Albanitrile E was first documented in 2019 (PMID: 31833368).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353034 (Albanitrile E)


  Mrv2104 03172321582D          

 19 18  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065    4.7289    0.0000 N   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  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
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3D MOL for NP0353034 (Albanitrile E)

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3D SDF for NP0353034 (Albanitrile E)

  Mrv2104 03172321582D          

 19 18  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065    4.7289    0.0000 N   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  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0353034

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCCCCCC#CC#CC#CCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h19H,7-15,17H2

> <INCHI_KEY>
YVXQECMGQRXCRW-UHFFFAOYSA-N

> <FORMULA>
C17H21NO

> <MOLECULAR_WEIGHT>
255.361

> <EXACT_MASS>
255.1623143

$$$$

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3D-SDF for NP0353034 (Albanitrile E)
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PDB for NP0353034 (Albanitrile E)
HEADER    PROTEIN                                 17-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAR-23         0                                  
HETATM    1  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   4.207   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956   4.977   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.289   5.747   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.623   6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.957   7.287   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.290   8.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.624   7.287   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.958   8.057   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.292   7.287   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.625   8.057   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      25.959   8.827   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

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3D PDB for NP0353034 (Albanitrile E)
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SMILES for NP0353034 (Albanitrile E)
OCCCCCCC#CC#CC#CCCCCC#N
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INCHI for NP0353034 (Albanitrile E)
InChI=1S/C17H21NO/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h19H,7-15,17H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H21NO
Average Mass255.3610 Da
Monoisotopic Mass255.16231 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OCCCCCCC#CC#CC#CCCCCC#N
InChI Identifier
InChI=1S/C17H21NO/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h19H,7-15,17H2
InChI KeyYVXQECMGQRXCRW-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.0, Chloroform-d, simulated)[email protected]Not AvailableNot Available2026-02-17View Spectrum
1D NMR13C NMR Spectrum (1D, 150.0, Chloroform-d, simulated)[email protected]Not AvailableNot Available2026-02-17View Spectrum
Species
Species of Origin
Species NameSourceReference
Mycale sp.
      Not 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 References
  1. DOI: 10.1021/acs.jnatprod.9b00840
  2. PMID: 31833368