NP-MRD: Showing NP-Card for Irciniafuran A (NP0331311)

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Record Information

Version

2.0

Created at

2022-12-22 12:40:41 UTC

Updated at

2024-09-03 04:15:18 UTC

NP-MRD ID

NP0331311

Natural Product DOI

https://doi.org/10.57994/0220

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Irciniafuran A

Description

Irciniafuran A was first documented in 2018 (PMID: 28888966).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222213402D          

 24 24  0  0  1  0            999 V2000
   -3.6287   -7.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -6.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -6.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -6.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853   -6.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -6.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -7.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -6.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -6.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -6.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -6.8020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0871   -7.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -6.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160   -6.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305   -6.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160   -7.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431   -6.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -6.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -7.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7721   -8.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583   -8.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6653   -9.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0778   -8.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5258   -7.7039    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
  6  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  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  2 17  2  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331311

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-17(9-5-11-19(3)15-21(22)23)7-4-8-18(2)10-6-12-20-13-14-24-16-20/h7,10,13-14,16,19H,4-6,8-9,11-12,15H2,1-3H3,(H,22,23)/b17-7+,18-10+/t19-/m0/s1

> <INCHI_KEY>
CMLJLKAJEBCZCF-SNSLKRADSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.484

> <EXACT_MASS>
332.23514489

$$$$

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      -6.774 -14.237   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.774 -12.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.440 -11.927   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.106 -12.697   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.772 -11.927   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.439 -12.697   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.439 -14.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.105 -11.927   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.229 -12.697   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.562 -11.927   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.896 -12.697   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.896 -14.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.230 -11.927   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.563 -12.697   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.897 -11.927   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.563 -14.237   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.107 -11.927   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.441 -12.697   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.441 -14.237   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.775 -15.007   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.936 -16.539   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.442 -16.859   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -13.212 -15.525   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.181 -14.381   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    2   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₃

Average Mass

332.4840 Da

Monoisotopic Mass

332.23514 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)CC(O)=O

InChI Identifier

InChI=1S/C21H32O3/c1-17(9-5-11-19(3)15-21(22)23)7-4-8-18(2)10-6-12-20-13-14-24-16-20/h7,10,13-14,16,19H,4-6,8-9,11-12,15H2,1-3H3,(H,22,23)/b17-7+,18-10+/t19-/m0/s1

InChI Key

CMLJLKAJEBCZCF-SNSLKRADSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-13	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-13	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 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
1D NMR	¹H NMR Spectrum (1D, 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 (1D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp. (CMB-01018)		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 Irciniafuran A (NP0331311)

MOL for NP0331311 (Irciniafuran A)

3D MOL for NP0331311 (Irciniafuran A)

3D SDF for NP0331311 (Irciniafuran A)

3D-SDF for NP0331311 (Irciniafuran A)

PDB for NP0331311 (Irciniafuran A)

3D PDB for NP0331311 (Irciniafuran A)

SMILES for NP0331311 (Irciniafuran A)

INCHI for NP0331311 (Irciniafuran A)

Structure for NP0331311 (Irciniafuran A)

3D Structure for NP0331311 (Irciniafuran A)