NP-MRD: Showing NP-Card for Acrocholrin G (NP0351881)

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Record Information

Version

2.0

Created at

2025-11-13 04:05:40 UTC

Updated at

2025-12-05 03:35:48 UTC

NP-MRD ID

NP0351881

Natural Product DOI

https://doi.org/10.57994/4951

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acrocholrin G

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05192321182D          

 28 29  0  0  1  0            999 V2000
    0.2522   -3.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -4.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -4.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   -4.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   -4.9969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3957   -5.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -4.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -4.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -4.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -4.9969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7232   -5.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357   -4.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0054   -3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785   -4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963   -5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -5.6289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5017   -6.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266   -6.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -5.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   -6.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -6.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -5.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -6.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -4.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -4.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -3.7594    0.0000 O   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
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  6  0  0  0
 17 20  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END


  Mrv2104 05192321182D          

 28 29  0  0  1  0            999 V2000
    0.2522   -3.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -4.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -4.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   -4.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   -4.9969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3957   -5.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -4.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -4.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -4.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -4.9969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7232   -5.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357   -4.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0054   -3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785   -4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963   -5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -5.6289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5017   -6.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266   -6.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -5.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   -6.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -6.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -5.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -6.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -4.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -4.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -3.7594    0.0000 O   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
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  6  0  0  0
 17 20  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351881

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)C\C=C(/C)[C@H](O)CC1=C(O)C(C=O)=C(C)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O5/c1-13(8-9-23(5)15(3)6-7-19(25)16(23)4)20(26)11-17-21(27)10-14(2)18(12-24)22(17)28/h8,10,12,15-16,20,26-28H,6-7,9,11H2,1-5H3/b13-8+/t15-,16+,20-,23+/m1/s1

> <INCHI_KEY>
FPCPSVALWBGCAF-KXNPLXEMSA-N

> <FORMULA>
C23H32O5

> <MOLECULAR_WEIGHT>
388.504

> <EXACT_MASS>
388.22497413

$$$$

HEADER    PROTEIN                                 19-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAY-23         0                                  
HETATM    1  O   UNK     0       0.471  -7.018   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.471  -8.558   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.805  -9.328   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.138  -8.558   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.472  -9.328   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.472 -10.868   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.806  -8.558   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.806  -7.018   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.139  -9.328   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.473  -8.558   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.807  -9.328   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.817 -10.507   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.333  -7.881   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.343  -6.701   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.850  -7.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.840  -8.793   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.313 -10.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.796 -10.507   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.270 -11.954   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.303 -11.420   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.805 -10.868   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.138 -11.638   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.471 -11.638   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.863 -10.868   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.197 -11.638   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.863  -9.328   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.197  -8.558   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.197  -7.018   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   18                                             
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   11   19                                                  
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21    3   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    2   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₅

Average Mass

388.5040 Da

Monoisotopic Mass

388.22497 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)C\C=C(/C)[C@H](O)CC1=C(O)C(C=O)=C(C)C=C1O

InChI Identifier

InChI=1S/C23H32O5/c1-13(8-9-23(5)15(3)6-7-19(25)16(23)4)20(26)11-17-21(27)10-14(2)18(12-24)22(17)28/h8,10,12,15-16,20,26-28H,6-7,9,11H2,1-5H3/b13-8+/t15-,16+,20-,23+/m1/s1

InChI Key

FPCPSVALWBGCAF-KXNPLXEMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	ruiyunhuo@163.com	Institute of Microbiology, Chinese Academy of Sciences	ruiyun	2025-11-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	ruiyunhuo@163.com	Institute of Microbiology, Chinese Academy of Sciences	ruiyun	2025-11-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	ruiyunhuo@163.com	Institute of Microbiology, Chinese Academy of Sciences	ruiyun	2025-11-13	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	ruiyunhuo@163.com	Institute of Microbiology, Chinese Academy of Sciences	ruiyun	2025-11-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)	ruiyunhuo@163.com	Institute of Microbiology, Chinese Academy of Sciences	ruiyun	2025-11-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C3D6O, experimental)	ruiyunhuo@163.com	Institute of Microbiology, Chinese Academy of Sciences	ruiyun	2025-11-13	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

Showing NP-Card for Acrocholrin G (NP0351881)

MOL for NP0351881 (Acrocholrin G)

3D MOL for NP0351881 (Acrocholrin G)

3D SDF for NP0351881 (Acrocholrin G)

3D-SDF for NP0351881 (Acrocholrin G)

PDB for NP0351881 (Acrocholrin G)

3D PDB for NP0351881 (Acrocholrin G)

SMILES for NP0351881 (Acrocholrin G)

INCHI for NP0351881 (Acrocholrin G)

Structure for NP0351881 (Acrocholrin G)

3D Structure for NP0351881 (Acrocholrin G)