NP-MRD: Showing NP-Card for methyl (22e)-19-oxooctacos-22-enoate (NP0238974)

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Record Information

Version

2.0

Created at

2022-09-06 22:28:11 UTC

Updated at

2022-09-06 22:28:11 UTC

NP-MRD ID

NP0238974

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (22e)-19-oxooctacos-22-enoate

Description

methyl (22e)-19-oxooctacos-22-enoate is found in Cuspidaria convoluta.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072200282D          

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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238974

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\CCC(=O)CCCCCCCCCCCCCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H54O3/c1-3-4-5-6-16-19-22-25-28(30)26-23-20-17-14-12-10-8-7-9-11-13-15-18-21-24-27-29(31)32-2/h16,19H,3-15,17-18,20-27H2,1-2H3/b19-16+

> <INCHI_KEY>
RYRXKHYLJCWJPT-KNTRCKAVSA-N

> <FORMULA>
C29H54O3

> <MOLECULAR_WEIGHT>
450.748

> <EXACT_MASS>
450.407295599

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.85639672881099

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (22E)-19-oxooctacos-22-enoate

> <JCHEM_LOGP>
10.196161431666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.85690836764065

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
138.8227

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (22E)-19-oxooctacos-22-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      12.431  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.764  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.098  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.432  14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.765  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.099  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      24.434  15.647   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      48.440  15.647   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      49.774  13.337   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   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                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₅₄O₃

Average Mass

450.7480 Da

Monoisotopic Mass

450.40730 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\CCC(=O)CCCCCCCCCCCCCCCCCC(=O)OC

InChI Identifier

InChI=1S/C29H54O3/c1-3-4-5-6-16-19-22-25-28(30)26-23-20-17-14-12-10-8-7-9-11-13-15-18-21-24-27-29(31)32-2/h16,19H,3-15,17-18,20-27H2,1-2H3/b19-16+

InChI Key

RYRXKHYLJCWJPT-KNTRCKAVSA-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
Cuspidaria convoluta	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (22e)-19-oxooctacos-22-enoate (NP0238974)

MOL for NP0238974 (methyl (22e)-19-oxooctacos-22-enoate)

3D MOL for NP0238974 (methyl (22e)-19-oxooctacos-22-enoate)

3D SDF for NP0238974 (methyl (22e)-19-oxooctacos-22-enoate)

3D-SDF for NP0238974 (methyl (22e)-19-oxooctacos-22-enoate)

PDB for NP0238974 (methyl (22e)-19-oxooctacos-22-enoate)

3D PDB for NP0238974 (methyl (22e)-19-oxooctacos-22-enoate)

SMILES for NP0238974 (methyl (22e)-19-oxooctacos-22-enoate)

INCHI for NP0238974 (methyl (22e)-19-oxooctacos-22-enoate)

Structure for NP0238974 (methyl (22e)-19-oxooctacos-22-enoate)

3D Structure for NP0238974 (methyl (22e)-19-oxooctacos-22-enoate)