NP-MRD: Showing NP-Card for 3-hydroxy-4-methylene-2-(tetracosa-17'Z-ene-13',15'-diynyl)-but-2-enolide (NP0332768)

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Record Information

Version

1.0

Created at

2024-04-19 22:08:11 UTC

Updated at

2024-04-19 22:08:36 UTC

NP-MRD ID

NP0332768

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-4-methylene-2-(tetracosa-17'Z-ene-13',15'-diynyl)-but-2-enolide

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022300452D          

 32 32  0  0  0  0            999 V2000
    1.6050   -1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    0.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7952    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2241    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2241    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7952    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7952    5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807    6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.4933    0.0000 C   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
  5  7  2  0  0  0  0
  2  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  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  3  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 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  1  0  0  0  0
 30 31  1  0  0  0  0
  4 32  2  0  0  0  0
M  END


  Mrv2104 01022300452D          

 32 32  0  0  0  0            999 V2000
    1.6050   -1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    0.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7952    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2241    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2241    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7952    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7952    5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807    6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.4933    0.0000 C   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
  5  7  2  0  0  0  0
  2  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  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  3  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 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  1  0  0  0  0
 30 31  1  0  0  0  0
  4 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C/C#CC#CCCCCCCCCCCCCC1=C(O)C(=C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-28(30)26(2)32-29(27)31/h8-9,30H,2-7,14-25H2,1H3/b9-8-

> <INCHI_KEY>
TUFBGATYJZEYSK-HJWRWDBZSA-N

> <FORMULA>
C29H42O3

> <MOLECULAR_WEIGHT>
438.652

> <EXACT_MASS>
438.313395212

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  O   UNK     0       2.996  -3.126   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.851  -2.095   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.345  -2.415   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.606   0.063   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.285   1.569   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.015  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.016   0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.349  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.683   0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.017  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.350   0.206   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.684   0.976   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.018   1.746   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.351   2.516   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.685   3.286   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.685   4.826   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.351   5.596   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.351   7.136   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.018   7.906   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.018   9.446   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.684  10.216   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.684  11.756   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    2    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                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32    4                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₃

Average Mass

438.6520 Da

Monoisotopic Mass

438.31340 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/C#CC#CCCCCCCCCCCCCC1=C(O)C(=C)OC1=O

InChI Identifier

InChI=1S/C29H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-28(30)26(2)32-29(27)31/h8-9,30H,2-7,14-25H2,1H3/b9-8-

InChI Key

TUFBGATYJZEYSK-HJWRWDBZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	carlos.totini@ufabc.edu.br	UFABC	Carlos Henrique Totini	2024-04-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	carlos.totini@ufabc.edu.br	UFABC	Carlos Henrique Totini	2024-04-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	carlos.totini@ufabc.edu.br	UFABC	Carlos Henrique Totini	2024-04-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	carlos.totini@ufabc.edu.br	UFABC	Carlos Henrique Totini	2024-04-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	carlos.totini@ufabc.edu.br	UFABC	Carlos Henrique Totini	2024-04-05	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
ponderosa		Not Available

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

Not Available

Showing NP-Card for 3-hydroxy-4-methylene-2-(tetracosa-17'Z-ene-13',15'-diynyl)-but-2-enolide (NP0332768)

MOL for NP0332768 (3-hydroxy-4-methylene-2-(tetracosa-17'Z-ene-13',15'-diynyl)-but-2-enolide)

3D MOL for NP0332768 (3-hydroxy-4-methylene-2-(tetracosa-17'Z-ene-13',15'-diynyl)-but-2-enolide)

3D SDF for NP0332768 (3-hydroxy-4-methylene-2-(tetracosa-17'Z-ene-13',15'-diynyl)-but-2-enolide)

3D-SDF for NP0332768 (3-hydroxy-4-methylene-2-(tetracosa-17'Z-ene-13',15'-diynyl)-but-2-enolide)

PDB for NP0332768 (3-hydroxy-4-methylene-2-(tetracosa-17'Z-ene-13',15'-diynyl)-but-2-enolide)

3D PDB for NP0332768 (3-hydroxy-4-methylene-2-(tetracosa-17'Z-ene-13',15'-diynyl)-but-2-enolide)

SMILES for NP0332768 (3-hydroxy-4-methylene-2-(tetracosa-17'Z-ene-13',15'-diynyl)-but-2-enolide)

INCHI for NP0332768 (3-hydroxy-4-methylene-2-(tetracosa-17'Z-ene-13',15'-diynyl)-but-2-enolide)

Structure for NP0332768 (3-hydroxy-4-methylene-2-(tetracosa-17'Z-ene-13',15'-diynyl)-but-2-enolide)

3D Structure for NP0332768 (3-hydroxy-4-methylene-2-(tetracosa-17'Z-ene-13',15'-diynyl)-but-2-enolide)