NP-MRD: Showing NP-Card for (7Z,12Z,20Z,18S)-Variabilin (NP0331310)

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Record Information

Version

1.0

Created at

2022-12-22 12:37:34 UTC

Updated at

2024-04-19 09:36:28 UTC

NP-MRD ID

NP0331310

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7Z,12Z,20Z,18S)-Variabilin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222213372D          

 29 30  0  0  1  0            999 V2000
    4.5450    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594   -2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739   -1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884   -2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028   -1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1173   -2.2403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1173   -3.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8318   -1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8318   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643   -0.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992   -0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2838   -0.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2443    0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7292    0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4193    0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344    0.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594   -3.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    2.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    1.9572    0.0000 C   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  2  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  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
  6 21  1  0  0  0  0
  2 22  2  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
M  END


  Mrv1652312222213372D          

 29 30  0  0  1  0            999 V2000
    4.5450    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594   -2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739   -1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884   -2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028   -1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1173   -2.2403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1173   -3.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8318   -1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8318   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643   -0.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992   -0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2838   -0.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2443    0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7292    0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4193    0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344    0.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594   -3.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    2.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    1.9572    0.0000 C   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  2  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  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
  6 21  1  0  0  0  0
  2 22  2  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331310

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CCC\C(C)=C/CC\C(C)=C/CCC1=COC=C1)\C=C1/OC(=O)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h8,11,14-17,20,26H,5-7,9-10,12-13H2,1-4H3/b18-8-,19-11-,23-16-/t20-/m0/s1

> <INCHI_KEY>
HPVSJNGZYYDDMU-YOYZJTELSA-N

> <FORMULA>
C25H34O4

> <MOLECULAR_WEIGHT>
398.543

> <EXACT_MASS>
398.245709575

$$$$

HEADER    PROTEIN                                 22-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-DEC-22         0                                  
HETATM    1  C   UNK     0       8.484   1.208   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.150   0.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.150  -1.102   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.484  -1.872   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.484  -3.412   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.818  -4.182   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.151  -3.412   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.485  -4.182   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.819  -3.412   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.152  -4.182   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.152  -5.722   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.486  -3.412   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.486  -1.872   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.240  -0.967   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.732  -0.967   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      19.196  -1.442   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.256   0.498   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.161   1.744   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.716   0.498   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.811   1.744   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.818  -5.722   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.817   1.208   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.483   0.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.149   1.208   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.149   2.748   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.903   3.653   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.379   5.118   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.919   5.118   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.395   3.653   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
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   15                                                  
CONECT   14   13   19                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   14   20                                                  
CONECT   20   19                                                            
CONECT   21    6                                                            
CONECT   22    2   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₄

Average Mass

398.5430 Da

Monoisotopic Mass

398.24571 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H](CCC\C(C)=C/CC\C(C)=C/CCC1=COC=C1)\C=C1/OC(=O)C(C)=C1O

InChI Identifier

InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h8,11,14-17,20,26H,5-7,9-10,12-13H2,1-4H3/b18-8-,19-11-,23-16-/t20-/m0/s1

InChI Key

HPVSJNGZYYDDMU-YOYZJTELSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.13 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.13 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.92 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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 (7Z,12Z,20Z,18S)-Variabilin (NP0331310)

MOL for NP0331310 ((7Z,12Z,20Z,18S)-Variabilin)

3D MOL for NP0331310 ((7Z,12Z,20Z,18S)-Variabilin)

3D SDF for NP0331310 ((7Z,12Z,20Z,18S)-Variabilin)

3D-SDF for NP0331310 ((7Z,12Z,20Z,18S)-Variabilin)

PDB for NP0331310 ((7Z,12Z,20Z,18S)-Variabilin)

3D PDB for NP0331310 ((7Z,12Z,20Z,18S)-Variabilin)

SMILES for NP0331310 ((7Z,12Z,20Z,18S)-Variabilin)

INCHI for NP0331310 ((7Z,12Z,20Z,18S)-Variabilin)

Structure for NP0331310 ((7Z,12Z,20Z,18S)-Variabilin)

3D Structure for NP0331310 ((7Z,12Z,20Z,18S)-Variabilin)