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Showing NP-Card for (Z)-docos-15-enal (NP0351623)

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Record Information
Version2.0
Created at2025-09-30 21:45:16 UTC
Updated at2025-10-01 01:00:56 UTC
NP-MRD IDNP0351623
Natural Product DOIhttps://doi.org/10.57994/4681
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z)-docos-15-enal
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0351623 ((Z)-docos-15-enal)


  Mrv2104 04062314572D          

 24 23  0  0  0  0            999 V2000
   -0.1741    7.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    7.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    8.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    7.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    8.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    8.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421    8.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837    8.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6536    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2953    8.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0652    8.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6802    6.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    6.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0918    6.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8617    6.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5033    6.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2733    6.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9149    7.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242    6.5256    0.0000 H   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
  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
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3D MOL for NP0351623 ((Z)-docos-15-enal)

Download
3D SDF for NP0351623 ((Z)-docos-15-enal)

  Mrv2104 04062314572D          

 24 23  0  0  0  0            999 V2000
   -0.1741    7.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    7.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    8.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    7.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    8.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    8.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421    8.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837    8.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6536    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2953    8.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0652    8.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6802    6.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    6.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0918    6.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8617    6.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5033    6.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2733    6.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9149    7.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242    6.5256    0.0000 H   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
  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)CCCCCCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h7-8,22H,2-6,9-21H2,1H3/b8-7-

> <INCHI_KEY>
YVWCRFCVMLQSDX-FPLPWBNLSA-N

> <FORMULA>
C22H42O

> <MOLECULAR_WEIGHT>
322.577

> <EXACT_MASS>
322.323565972

$$$$

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3D-SDF for NP0351623 ((Z)-docos-15-enal)
Download
PDB for NP0351623 ((Z)-docos-15-enal)
HEADER    PROTEIN                                 06-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-23         0                                  
HETATM    1  O   UNK     0      -0.325  14.256   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.112  13.702   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  14.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.747  14.117   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.945  15.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.382  14.532   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.580  15.500   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.017  14.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.215  15.915   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.652  15.362   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.850  16.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.287  15.777   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.484  16.745   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.922  16.192   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.161  14.670   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.964  13.702   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.203  12.181   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.640  11.628   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.838  12.596   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.275  12.043   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.473  13.011   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.910  12.458   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.108  13.426   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       1.352  12.181   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
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   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    2                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

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3D PDB for NP0351623 ((Z)-docos-15-enal)
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SMILES for NP0351623 ((Z)-docos-15-enal)
[H]C(=O)CCCCCCCCCCCCC\C=C/CCCCCC
Download
INCHI for NP0351623 ((Z)-docos-15-enal)
InChI=1S/C22H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h7-8,22H,2-6,9-21H2,1H3/b8-7-
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H42O
Average Mass322.5770 Da
Monoisotopic Mass322.32357 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H]C(=O)CCCCCCCCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C22H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h7-8,22H,2-6,9-21H2,1H3/b8-7-
InChI KeyYVWCRFCVMLQSDX-FPLPWBNLSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)benjamim@musc.eduMedical University of South CarolinaMenny Benjamin2025-09-30View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)benjamim@musc.eduMedical University of South CarolinaMenny Benjamin2025-09-30View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)benjamim@musc.eduMedical University of South CarolinaMenny Benjamin2025-09-30View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Latrunculia spp.
      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