NP-MRD: Showing NP-Card for Hemichrysophaentin D (NP0353099)

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Record Information

Version

2.0

Created at

2026-02-17 17:06:05 UTC

Updated at

2026-02-17 20:01:15 UTC

NP-MRD ID

NP0353099

Natural Product DOI

https://doi.org/10.57994/7447

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hemichrysophaentin D

Description

Hemichrysophaentin D was first documented in 2019 (PMID: 30623657).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03182314182D          

 23 24  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  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  1  0  0  0  0
  4  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(O)=C(Br)C(C\C=C/CC2=CC(O)=C(Cl)C=C2O)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C16H13Br2ClO4/c17-15-9(16(18)14(23)7-13(15)22)4-2-1-3-8-5-12(21)10(19)6-11(8)20/h1-2,5-7,20-23H,3-4H2/b2-1-

> <INCHI_KEY>
ZSWOXASEUWBPJU-UPHRSURJSA-N

> <FORMULA>
C16H13Br2ClO4

> <MOLECULAR_WEIGHT>
464.53

> <EXACT_MASS>
461.886913

$$$$

HEADER    PROTEIN                                 18-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-23         0                                  
HETATM    1  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0       1.334 -11.550   0.000  0.00  0.00          Br+0
HETATM    8  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      -9.336 -14.630   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23 Br   UNK     0      -1.334  -6.930   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20                                                            
CONECT   22    8    2   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₃Br₂ClO₄

Average Mass

464.5300 Da

Monoisotopic Mass

461.88691 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C(Br)C(C\C=C/CC2=CC(O)=C(Cl)C=C2O)=C1Br

InChI Identifier

InChI=1S/C16H13Br2ClO4/c17-15-9(16(18)14(23)7-13(15)22)4-2-1-3-8-5-12(21)10(19)6-11(8)20/h1-2,5-7,20-23H,3-4H2/b2-1-

InChI Key

ZSWOXASEUWBPJU-UPHRSURJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, DMF-d7, simulated)	[email protected]	Not Available	Not Available	2026-02-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, DMF-d7, simulated)	[email protected]	Not Available	Not Available	2026-02-17	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Chrysophaeum taylorii NIES-1699		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 Hemichrysophaentin D (NP0353099)

MOL for NP0353099 (Hemichrysophaentin D)

3D MOL for NP0353099 (Hemichrysophaentin D)

3D SDF for NP0353099 (Hemichrysophaentin D)

3D-SDF for NP0353099 (Hemichrysophaentin D)

PDB for NP0353099 (Hemichrysophaentin D)

3D PDB for NP0353099 (Hemichrysophaentin D)

SMILES for NP0353099 (Hemichrysophaentin D)

INCHI for NP0353099 (Hemichrysophaentin D)

Structure for NP0353099 (Hemichrysophaentin D)

3D Structure for NP0353099 (Hemichrysophaentin D)