NP-MRD: Showing NP-Card for 4-chlorocholesta-4,6-dien-3-one (NP0351940)

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Record Information

Version

2.0

Created at

2025-11-23 17:59:01 UTC

Updated at

2025-12-20 03:38:58 UTC

NP-MRD ID

NP0351940

Natural Product DOI

https://doi.org/10.57994/5013

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-chlorocholesta-4,6-dien-3-one

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05302311112D          

 32 35  0  0  1  0            999 V2000
    0.1382    7.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    7.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    6.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    6.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    5.4514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7100    5.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    5.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    5.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    4.0537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4129    3.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    4.6668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3509    4.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    3.0975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4524    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    3.2691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0403    3.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4685    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    6.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    6.5791    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12  5  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
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  2  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END


  Mrv2104 05302311112D          

 32 35  0  0  1  0            999 V2000
    0.1382    7.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    7.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    6.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    6.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    5.4514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7100    5.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    5.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    5.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    4.0537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4129    3.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    4.6668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3509    4.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    3.0975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4524    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    3.2691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0403    3.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4685    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    6.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    6.5791    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12  5  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
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  2  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=C(Cl)C(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H41ClO/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(28)24(29)14-16-27(23,5)22(19)13-15-26(20,21)4/h9-10,17-22H,6-8,11-16H2,1-5H3/t18-,19+,20-,21+,22+,26-,27-/m1/s1

> <INCHI_KEY>
YECLLLFQRMFZLX-OLZFZNDLSA-N

> <FORMULA>
C27H41ClO

> <MOLECULAR_WEIGHT>
417.07

> <EXACT_MASS>
416.2845936

$$$$

HEADER    PROTEIN                                 30-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-23         0                                  
HETATM    1  O   UNK     0       0.258  14.570   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.734  13.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.240  12.785   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.716  11.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.686  10.176   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.192   9.856   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.179  10.496   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.851   9.352   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.375   7.887   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.131   7.567   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       2.637   7.247   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       2.161   8.711   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       0.655   9.032   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       3.668   8.391   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.144   6.927   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.113   5.782   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.578   5.306   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.607   6.102   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       0.075   6.263   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       0.837   4.769   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.867   3.624   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.274   4.251   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.608   3.481   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.608   1.941   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.942   4.251   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.275   3.481   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.609   4.251   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.943   3.481   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.276   4.251   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.943   1.941   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.297  11.961   0.000  0.00  0.00           C+0
HETATM   32 Cl   UNK     0      -1.803  12.281   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   12                                             
CONECT    6    5                                                            
CONECT    7    5    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   18                                             
CONECT   11   10                                                            
CONECT   12   10    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16   10   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    7    2   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₁ClO

Average Mass

417.0700 Da

Monoisotopic Mass

416.28459 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=C(Cl)C(=O)CC[C@]12C

InChI Identifier

InChI=1S/C27H41ClO/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(28)24(29)14-16-27(23,5)22(19)13-15-26(20,21)4/h9-10,17-22H,6-8,11-16H2,1-5H3/t18-,19+,20-,21+,22+,26-,27-/m1/s1

InChI Key

YECLLLFQRMFZLX-OLZFZNDLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scleronephthya gracillimum		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 4-chlorocholesta-4,6-dien-3-one (NP0351940)

MOL for NP0351940 (4-chlorocholesta-4,6-dien-3-one)

3D MOL for NP0351940 (4-chlorocholesta-4,6-dien-3-one)

3D SDF for NP0351940 (4-chlorocholesta-4,6-dien-3-one)

3D-SDF for NP0351940 (4-chlorocholesta-4,6-dien-3-one)

PDB for NP0351940 (4-chlorocholesta-4,6-dien-3-one)

3D PDB for NP0351940 (4-chlorocholesta-4,6-dien-3-one)

SMILES for NP0351940 (4-chlorocholesta-4,6-dien-3-one)

INCHI for NP0351940 (4-chlorocholesta-4,6-dien-3-one)

Structure for NP0351940 (4-chlorocholesta-4,6-dien-3-one)

3D Structure for NP0351940 (4-chlorocholesta-4,6-dien-3-one)