NP-MRD: Showing NP-Card for Sarcophynoid A (NP0331406)

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Record Information

Version

2.0

Created at

2022-12-23 16:00:38 UTC

Updated at

2026-02-24 21:08:56 UTC

NP-MRD ID

NP0331406

Natural Product DOI

https://doi.org/10.57994/0355

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sarcophynoid A

Description

Sarcophynoid A was first documented in 2023 (PMID: 36445809).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312232217002D          

 22 22  0  0  0  0            999 V2000
    1.8227    1.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164    1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    1.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748    2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  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
  6 10  1  0  0  0  0
  5 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
 13 15  2  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
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331406

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)C1=C/C=C(C)/CC\C=C(C)/CC\C=C(C)\CC\1

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O/c1-17-9-7-11-18(2)13-15-20(21(4,5)22-6)16-14-19(3)12-8-10-17/h9,12-13,15H,7-8,10-11,14,16H2,1-6H3/b17-9-,18-13+,19-12+,20-15+

> <INCHI_KEY>
QXGVOMSWYZZCPU-HPSDZDSQSA-N

> <FORMULA>
C21H34O

> <MOLECULAR_WEIGHT>
302.502

> <EXACT_MASS>
302.260965715

$$$$

HEADER    PROTEIN                                 23-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-DEC-22         0                                  
HETATM    1  C   UNK     0       3.402   1.996   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.391   3.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.889   3.890   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.101   2.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.779   1.557   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.278   1.911   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.632   0.413   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.777   2.265   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.220   3.740   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.924   3.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.791   0.017   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.134  -1.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.635  -1.729   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.956  -0.347   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.438  -2.699   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.934  -2.368   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.723  -1.417   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.044  -0.034   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.455  -0.388   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.032   1.506   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.690   2.898   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.887   3.868   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   11                                                  
CONECT    6    5    7    8   10                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    6                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    2                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₄O

Average Mass

302.5020 Da

Monoisotopic Mass

302.26097 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(C)(C)C1=C/C=C(C)/CC\C=C(C)/CC\C=C(C)\CC\1

InChI Identifier

InChI=1S/C21H34O/c1-17-9-7-11-18(2)13-15-20(21(4,5)22-6)16-14-19(3)12-8-10-17/h9,12-13,15H,7-8,10-11,14,16H2,1-6H3/b17-9-,18-13+,19-12+,20-15+

InChI Key

QXGVOMSWYZZCPU-HPSDZDSQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-11	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-23	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
Moorena sp.		Not Available
sarcophyton sp.		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

Showing NP-Card for Sarcophynoid A (NP0331406)

MOL for NP0331406 (Sarcophynoid A)

3D MOL for NP0331406 (Sarcophynoid A)

3D SDF for NP0331406 (Sarcophynoid A)

3D-SDF for NP0331406 (Sarcophynoid A)

PDB for NP0331406 (Sarcophynoid A)

3D PDB for NP0331406 (Sarcophynoid A)

SMILES for NP0331406 (Sarcophynoid A)

INCHI for NP0331406 (Sarcophynoid A)

Structure for NP0331406 (Sarcophynoid A)

3D Structure for NP0331406 (Sarcophynoid A)