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Showing NP-Card for Albanitrile A (NP0353029)

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Record Information
Version2.0
Created at2026-02-16 23:55:55 UTC
Updated at2026-02-17 00:04:07 UTC
NP-MRD IDNP0353029
Natural Product DOIhttps://doi.org/10.57994/7351
Secondary Accession NumbersNone
Natural Product Identification
Common NameAlbanitrile A
Description Albanitrile A was first documented in 2019 (PMID: 31833368).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353029 (Albanitrile A)


  Mrv2104 03172321082D          

 20 19  0  0  0  0            999 V2000
    2.9980    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    5.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  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  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
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3D MOL for NP0353029 (Albanitrile A)

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3D SDF for NP0353029 (Albanitrile A)

  Mrv2104 03172321082D          

 20 19  0  0  0  0            999 V2000
    2.9980    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    5.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  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  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0353029

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N#CCCCCCCC#CC#CC#CCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h5,7,9-16H2

> <INCHI_KEY>
URGAWGKHURDNMC-UHFFFAOYSA-N

> <FORMULA>
C18H20N2

> <MOLECULAR_WEIGHT>
264.372

> <EXACT_MASS>
264.162648652

$$$$

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3D-SDF for NP0353029 (Albanitrile A)
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PDB for NP0353029 (Albanitrile A)
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  N   UNK     0       5.596   3.231   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.599   5.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.933   6.311   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.267   7.081   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.600   7.851   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.934   8.621   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.268   9.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.602   8.621   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.935   9.391   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.269   8.621   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.603   9.391   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      30.936  10.161   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   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

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3D PDB for NP0353029 (Albanitrile A)
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SMILES for NP0353029 (Albanitrile A)
N#CCCCCCCC#CC#CC#CCCCCC#N
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INCHI for NP0353029 (Albanitrile A)
InChI=1S/C18H20N2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h5,7,9-16H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H20N2
Average Mass264.3720 Da
Monoisotopic Mass264.16265 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
N#CCCCCCCC#CC#CC#CCCCCC#N
InChI Identifier
InChI=1S/C18H20N2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h5,7,9-16H2
InChI KeyURGAWGKHURDNMC-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)epoynton@sfu.caNot AvailableNot Available2026-02-16View Spectrum
1D NMR13C NMR Spectrum (1D, 150.0, Chloroform-d, simulated)epoynton@sfu.caNot AvailableNot Available2026-02-16View 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