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Showing NP-Card for 5-(pentacosa-16,19,22-trien-1-yl)-1h-pyrrole-2-carbaldehyde (NP0232751)

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Record Information
Version2.0
Created at2022-09-06 14:05:22 UTC
Updated at2022-09-06 14:05:22 UTC
NP-MRD IDNP0232751
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-(pentacosa-16,19,22-trien-1-yl)-1h-pyrrole-2-carbaldehyde
Description5-(Pentacosa-16,19,22-trien-1-yl)-1H-pyrrole-2-carbaldehyde belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 5-(pentacosa-16,19,22-trien-1-yl)-1h-pyrrole-2-carbaldehyde is found in Mycale cecilia. 5-(Pentacosa-16,19,22-trien-1-yl)-1H-pyrrole-2-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0232751 (5-(pentacosa-16,19,22-trien-1-yl)-1h-pyrrole-2-carbaldehyde)


  Mrv1533004171509362D          

 32 32  0  0  0  0            999 V2000
    1.1033   -7.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -6.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -7.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401   -6.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -7.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -8.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -9.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -9.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6770  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7632   -9.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5702   -9.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9827  -10.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8032  -10.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2881   -9.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4306  -10.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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  1  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 29 32  1  0  0  0  0
 26 32  1  0  0  0  0
M  END
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3D MOL for NP0232751 (5-(pentacosa-16,19,22-trien-1-yl)-1h-pyrrole-2-carbaldehyde)

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3D SDF for NP0232751 (5-(pentacosa-16,19,22-trien-1-yl)-1h-pyrrole-2-carbaldehyde)

  Mrv1533004171509362D          

 32 32  0  0  0  0            999 V2000
    1.1033   -7.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -6.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -7.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401   -6.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -7.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -8.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -9.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -9.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625  -10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6770  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7632   -9.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5702   -9.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9827  -10.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8032  -10.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2881   -9.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4306  -10.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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  1  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 29 32  1  0  0  0  0
 26 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CCC=CCC=CCCCCCCCCCCCCCCCC1=CC=C(N1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H49NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-27-30(28-32)31-29/h3-4,6-7,9-10,26-28,31H,2,5,8,11-25H2,1H3

> <INCHI_KEY>
CKHRUSQNNGUXCQ-UHFFFAOYSA-N

> <FORMULA>
C30H49NO

> <MOLECULAR_WEIGHT>
439.728

> <EXACT_MASS>
439.381415202

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.41136021302305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(pentacosa-16,19,22-trien-1-yl)-1H-pyrrole-2-carbaldehyde

> <ALOGPS_LOGP>
9.85

> <JCHEM_LOGP>
10.547031440000001

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.279060377486768

> <JCHEM_PKA_STRONGEST_BASIC>
-7.48043729834467

> <JCHEM_POLAR_SURFACE_AREA>
32.86

> <JCHEM_REFRACTIVITY>
146.1248

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.41e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(pentacosa-16,19,22-trien-1-yl)-1H-pyrrole-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0232751 (5-(pentacosa-16,19,22-trien-1-yl)-1h-pyrrole-2-carbaldehyde)
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PDB for NP0232751 (5-(pentacosa-16,19,22-trien-1-yl)-1h-pyrrole-2-carbaldehyde)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       2.060 -13.274   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.726 -12.504   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.608 -13.274   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.942 -12.504   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.275 -13.274   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.275 -14.814   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.609 -15.584   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.609 -17.124   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.275 -17.894   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.275 -19.434   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.942 -20.204   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.608 -19.434   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.726 -20.204   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.060 -19.434   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.393 -20.204   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.727 -19.434   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.061 -20.204   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.394 -19.434   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.728 -20.204   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.062 -19.434   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.395 -20.204   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.729 -19.434   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.063 -20.204   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.396 -19.434   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.730 -20.204   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.064 -19.434   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.225 -17.902   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.731 -17.582   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.501 -18.916   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.033 -19.077   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      22.938 -17.831   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      19.471 -20.060   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   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   26                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

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3D PDB for NP0232751 (5-(pentacosa-16,19,22-trien-1-yl)-1h-pyrrole-2-carbaldehyde)
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SMILES for NP0232751 (5-(pentacosa-16,19,22-trien-1-yl)-1h-pyrrole-2-carbaldehyde)
CCC=CCC=CCC=CCCCCCCCCCCCCCCCC1=CC=C(N1)C=O
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INCHI for NP0232751 (5-(pentacosa-16,19,22-trien-1-yl)-1h-pyrrole-2-carbaldehyde)
InChI=1S/C30H49NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-27-30(28-32)31-29/h3-4,6-7,9-10,26-28,31H,2,5,8,11-25H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC30H49NO
Average Mass439.7280 Da
Monoisotopic Mass439.38142 Da
IUPAC Name5-(pentacosa-16,19,22-trien-1-yl)-1H-pyrrole-2-carbaldehyde
Traditional Name5-(pentacosa-16,19,22-trien-1-yl)-1H-pyrrole-2-carbaldehyde
CAS Registry NumberNot Available
SMILES
CCC=CCC=CCC=CCCCCCCCCCCCCCCCC1=CC=C(N1)C=O
InChI Identifier
InChI=1S/C30H49NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-27-30(28-32)31-29/h3-4,6-7,9-10,26-28,31H,2,5,8,11-25H2,1H3
InChI KeyCKHRUSQNNGUXCQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Mycale ceciliaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl-aldehydes  
Alternative Parents
Substituents
  • Aryl-aldehyde
    • 

  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP9.85ALOGPS
logP10.55ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)14.28ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.86 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity146.12 m³·mol⁻¹ChemAxon
Polarizability58.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72962936  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]