NP-MRD: Showing NP-Card for 5-[(14z,17z)-tricosa-14,17-dien-1-yl]-1h-pyrrole-2-carbaldehyde (NP0323579)

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Record Information

Version

2.0

Created at

2022-09-12 03:05:52 UTC

Updated at

2022-09-12 03:05:52 UTC

NP-MRD ID

NP0323579

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(14z,17z)-tricosa-14,17-dien-1-yl]-1h-pyrrole-2-carbaldehyde

Description

Mycalazal 9 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-[(14z,17z)-tricosa-14,17-dien-1-yl]-1h-pyrrole-2-carbaldehyde is found in Mycale cecilia. Based on a literature review very few articles have been published on Mycalazal 9.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122205052D          

 30 30  0  0  0  0            999 V2000
   -2.8288   -4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -5.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -6.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -7.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -7.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -8.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -8.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -8.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -7.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -5.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   -6.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281   -6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -6.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -6.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -7.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -6.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581   -7.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377   -7.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4806   -6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3649   -7.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9672   -6.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9176   -7.7885    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 24 30  1  0  0  0  0
M  END

     RDKit          3D

 77 77  0  0  0  0  0  0  0  0999 V2000
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   -5.2580   -1.7683   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659   -2.0157    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4092   -1.1814   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0649   -0.0924    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6554    0.6363   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3864    0.0317   -1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8249    0.4757   -3.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5156   -0.1600   -4.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6423   -1.0446   -1.4745 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2833    0.2180   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6637   -1.0593    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -0.7194   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2088   -1.1696    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673   -1.3087    2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483    1.0735    2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    0.6722    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    2.6289    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    1.9532    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    0.4677   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2746   -1.7206   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122205052D          

 30 30  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0323579

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCCCCCCCC1=CC=C(N1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-25-28(26-30)29-27/h6-7,9-10,24-26,29H,2-5,8,11-23H2,1H3/b7-6-,10-9-

> <INCHI_KEY>
XRPAGQHROSRLNO-HZJYTTRNSA-N

> <FORMULA>
C28H47NO

> <MOLECULAR_WEIGHT>
413.69

> <EXACT_MASS>
413.365765137

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.08349920440446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(14Z,17Z)-tricosa-14,17-dien-1-yl]-1H-pyrrole-2-carbaldehyde

> <JCHEM_LOGP>
10.019815766666667

> <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>
135.8062

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(14Z,17Z)-tricosa-14,17-dien-1-yl]-1H-pyrrole-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.280  -8.113   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.571  -9.625   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.407 -10.633   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.698 -12.145   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.534 -13.153   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.825 -14.666   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.661 -15.674   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.206 -15.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.042 -16.178   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.413 -15.674   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.704 -14.162   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.540 -13.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.831 -11.641   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.287 -11.137   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.451 -12.145   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.906 -11.641   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.070 -12.649   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.525 -12.145   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.689 -13.153   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.144 -12.649   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.309 -13.658   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.764 -13.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.928 -14.162   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.383 -13.658   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.830 -12.184   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.370 -12.154   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.874 -13.609   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.348 -14.057   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.472 -13.005   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      16.646 -14.538   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   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   24                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₇NO

Average Mass

413.6900 Da

Monoisotopic Mass

413.36577 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/CCCCCCCCCCCCCC1=CC=C(N1)C=O

InChI Identifier

InChI=1S/C28H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-25-28(26-30)29-27/h6-7,9-10,24-26,29H,2-5,8,11-23H2,1H3/b7-6-,10-9-

InChI Key

XRPAGQHROSRLNO-HZJYTTRNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mycale cecilia	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-aldehydes

Alternative Parents

Substituents

Aryl-aldehyde
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9638958

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11464118

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(14z,17z)-tricosa-14,17-dien-1-yl]-1h-pyrrole-2-carbaldehyde (NP0323579)

MOL for NP0323579 (5-[(14z,17z)-tricosa-14,17-dien-1-yl]-1h-pyrrole-2-carbaldehyde)

3D MOL for NP0323579 (5-[(14z,17z)-tricosa-14,17-dien-1-yl]-1h-pyrrole-2-carbaldehyde)

3D SDF for NP0323579 (5-[(14z,17z)-tricosa-14,17-dien-1-yl]-1h-pyrrole-2-carbaldehyde)

3D-SDF for NP0323579 (5-[(14z,17z)-tricosa-14,17-dien-1-yl]-1h-pyrrole-2-carbaldehyde)

PDB for NP0323579 (5-[(14z,17z)-tricosa-14,17-dien-1-yl]-1h-pyrrole-2-carbaldehyde)

3D PDB for NP0323579 (5-[(14z,17z)-tricosa-14,17-dien-1-yl]-1h-pyrrole-2-carbaldehyde)

SMILES for NP0323579 (5-[(14z,17z)-tricosa-14,17-dien-1-yl]-1h-pyrrole-2-carbaldehyde)

INCHI for NP0323579 (5-[(14z,17z)-tricosa-14,17-dien-1-yl]-1h-pyrrole-2-carbaldehyde)

Structure for NP0323579 (5-[(14z,17z)-tricosa-14,17-dien-1-yl]-1h-pyrrole-2-carbaldehyde)

3D Structure for NP0323579 (5-[(14z,17z)-tricosa-14,17-dien-1-yl]-1h-pyrrole-2-carbaldehyde)