NP-MRD: Showing NP-Card for Acrocholrin B (NP0351876)

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Record Information

Version

2.0

Created at

2025-11-13 03:48:33 UTC

Updated at

2025-12-20 01:41:09 UTC

NP-MRD ID

NP0351876

Natural Product DOI

https://doi.org/10.57994/4946

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acrocholrin B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05192321012D          

 29 30  0  0  1  0            999 V2000
   -0.8424   -2.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -4.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3010   -4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -5.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9141   -5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -4.5407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1963   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   -5.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872   -5.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -5.9479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6926   -6.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175   -6.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -5.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -5.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -6.1409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -5.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -2.8409    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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 16 19  2  0  0  0  0
  7 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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END


  Mrv2104 05192321012D          

 29 30  0  0  1  0            999 V2000
   -0.8424   -2.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -4.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3010   -4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -5.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9141   -5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -4.5407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1963   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   -5.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872   -5.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -5.9479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6926   -6.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175   -6.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -5.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -5.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -6.1409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -5.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -2.8409    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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 16 19  2  0  0  0  0
  7 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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351876

> <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(Cl)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClO5/c1-12(8-9-23(5)13(2)6-7-18(26)15(23)4)19(27)10-16-21(28)17(11-25)14(3)20(24)22(16)29/h8-9,11,13,15,19,27-29H,1,6-7,10H2,2-5H3/b9-8+/t13-,15+,19+,23+/m1/s1

> <INCHI_KEY>
KOVOQFFCVUPHPU-AXAUVJRHSA-N

> <FORMULA>
C23H29ClO5

> <MOLECULAR_WEIGHT>
420.93

> <EXACT_MASS>
420.1703517

$$$$

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      -1.572  -5.303   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.572  -6.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.239  -7.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.095  -6.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.429  -7.613   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.429  -9.153   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.762  -6.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.096  -7.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.096  -9.153   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.430  -9.923   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.440 -11.103   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.956  -8.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.966  -7.296   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.473  -8.209   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.463  -9.388   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.936 -10.835   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.419 -11.103   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.893 -12.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.926 -12.015   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.762  -5.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.239  -9.153   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.095  -9.923   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.572  -9.923   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      -1.572 -11.463   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0      -2.906  -9.153   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.240  -9.923   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.906  -7.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.240  -6.843   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.240  -5.303   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   17                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   10   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20    7                                                            
CONECT   21    3   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    2   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₉ClO₅

Average Mass

420.9300 Da

Monoisotopic Mass

420.17035 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(Cl)=C1O

InChI Identifier

InChI=1S/C23H29ClO5/c1-12(8-9-23(5)13(2)6-7-18(26)15(23)4)19(27)10-16-21(28)17(11-25)14(3)20(24)22(16)29/h8-9,11,13,15,19,27-29H,1,6-7,10H2,2-5H3/b9-8+/t13-,15+,19+,23+/m1/s1

InChI Key

KOVOQFFCVUPHPU-AXAUVJRHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	[email protected]	Institute of Microbiology, Chinese Academy of Sciences	ruiyun	2025-11-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)	[email protected]	Institute of Microbiology, Chinese Academy of Sciences	ruiyun	2025-11-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	[email protected]	Institute of Microbiology, Chinese Academy of Sciences	ruiyun	2025-11-13	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	[email protected]	Institute of Microbiology, Chinese Academy of Sciences	ruiyun	2025-11-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	[email protected]	Institute of Microbiology, Chinese Academy of Sciences	ruiyun	2025-11-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C3D6O, experimental)	[email protected]	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 B (NP0351876)

MOL for NP0351876 (Acrocholrin B)

3D MOL for NP0351876 (Acrocholrin B)

3D SDF for NP0351876 (Acrocholrin B)

3D-SDF for NP0351876 (Acrocholrin B)

PDB for NP0351876 (Acrocholrin B)

3D PDB for NP0351876 (Acrocholrin B)

SMILES for NP0351876 (Acrocholrin B)

INCHI for NP0351876 (Acrocholrin B)

Structure for NP0351876 (Acrocholrin B)

3D Structure for NP0351876 (Acrocholrin B)