NP-MRD: Showing NP-Card for 3β,8β,14α-trihydroxy-5α-cholest-7,15-dione (NP0351796)

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Record Information

Version

2.0

Created at

2025-11-05 06:58:08 UTC

Updated at

2025-12-20 02:38:19 UTC

NP-MRD ID

NP0351796

Natural Product DOI

https://doi.org/10.57994/4866

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3β,8β,14α-trihydroxy-5α-cholest-7,15-dione

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05122300102D          

 35 38  0  0  1  0            999 V2000
   -0.8685    2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    2.3022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9726    1.6891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7177    0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    1.3461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1037    0.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    2.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1934    1.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.7876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6135    2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    1.1745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8608    0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.4521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4459    1.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1830    1.4521    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    1.4521    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    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    0.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -0.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    2.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    2.6453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8415    2.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825    3.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    3.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  0  0  0  0
  6 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
 12 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  6  0  0  0
 15 27  2  0  0  0  0
 14 28  1  6  0  0  0
  5 29  2  0  0  0  0
  3 30  1  6  0  0  0
  3 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
M  END


  Mrv2104 05122300102D          

 35 38  0  0  1  0            999 V2000
   -0.8685    2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    2.3022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9726    1.6891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7177    0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    1.3461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1037    0.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    2.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1934    1.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.7876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6135    2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    1.1745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8608    0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.4521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4459    1.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1830    1.4521    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    1.4521    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    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    0.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -0.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    2.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    2.6453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8415    2.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825    3.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    3.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  0  0  0  0
  6 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
 12 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  6  0  0  0
 15 27  2  0  0  0  0
 14 28  1  6  0  0  0
  5 29  2  0  0  0  0
  3 30  1  6  0  0  0
  3 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC(=O)[C@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@]3([H])CC(=O)[C@@]21O)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O5/c1-16(2)7-6-8-17(3)20-15-23(30)27(32)25(20,5)12-10-21-24(4)11-9-19(28)13-18(24)14-22(29)26(21,27)31/h16-21,28,31-32H,6-15H2,1-5H3/t17-,18-,19+,20-,21-,24+,25-,26-,27+/m1/s1

> <INCHI_KEY>
XOMAXEQMJCZJMO-YOUTWDIMSA-N

> <FORMULA>
C27H44O5

> <MOLECULAR_WEIGHT>
448.644

> <EXACT_MASS>
448.318874517

$$$$

HEADER    PROTEIN                                 12-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.621   5.442   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.652   4.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.682   3.153   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.206   1.688   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.700   1.368   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.669   2.513   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.194   1.048   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.145   3.977   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       0.361   3.657   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      -0.115   5.122   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.391   4.802   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.867   3.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.012   4.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.837   2.192   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.607   0.859   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.113   1.179   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.274   2.711   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       4.566   1.872   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       4.608   3.481   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.942   2.711   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.275   3.481   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.609   2.711   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.943   3.481   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.276   2.711   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.943   5.021   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.608   5.021   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.980  -0.548   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.361   0.728   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.224  -0.096   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      -4.158   4.618   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      -5.189   3.473   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.664   4.938   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.171   5.258   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.634   6.082   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.128   5.762   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   35                                             
CONECT    3    2    4   30   31                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7    8   14                                             
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   17                                             
CONECT   13   12                                                            
CONECT   14   12    6   15   28                                             
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19                                                            
CONECT   27   15                                                            
CONECT   28   14                                                            
CONECT   29    5                                                            
CONECT   30    3                                                            
CONECT   31    3   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34    2                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O₅

Average Mass

448.6440 Da

Monoisotopic Mass

448.31887 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC(=O)[C@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@]3([H])CC(=O)[C@@]21O)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C27H44O5/c1-16(2)7-6-8-17(3)20-15-23(30)27(32)25(20,5)12-10-21-24(4)11-9-19(28)13-18(24)14-22(29)26(21,27)31/h16-21,28,31-32H,6-15H2,1-5H3/t17-,18-,19+,20-,21-,24+,25-,26-,27+/m1/s1

InChI Key

XOMAXEQMJCZJMO-YOUTWDIMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	kli@yic.ac.cn	Li	Ke	2025-11-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	kli@yic.ac.cn	Li	Ke	2025-11-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	kli@yic.ac.cn	Li	Ke	2025-11-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	kli@yic.ac.cn	Li	Ke	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	kli@yic.ac.cn	Li	Ke	2025-11-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	kli@yic.ac.cn	Li	Ke	2025-11-05	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 3β,8β,14α-trihydroxy-5α-cholest-7,15-dione (NP0351796)

MOL for NP0351796 (3β,8β,14α-trihydroxy-5α-cholest-7,15-dione)

3D MOL for NP0351796 (3β,8β,14α-trihydroxy-5α-cholest-7,15-dione)

3D SDF for NP0351796 (3β,8β,14α-trihydroxy-5α-cholest-7,15-dione)

3D-SDF for NP0351796 (3β,8β,14α-trihydroxy-5α-cholest-7,15-dione)

PDB for NP0351796 (3β,8β,14α-trihydroxy-5α-cholest-7,15-dione)

3D PDB for NP0351796 (3β,8β,14α-trihydroxy-5α-cholest-7,15-dione)

SMILES for NP0351796 (3β,8β,14α-trihydroxy-5α-cholest-7,15-dione)

INCHI for NP0351796 (3β,8β,14α-trihydroxy-5α-cholest-7,15-dione)

Structure for NP0351796 (3β,8β,14α-trihydroxy-5α-cholest-7,15-dione)

3D Structure for NP0351796 (3β,8β,14α-trihydroxy-5α-cholest-7,15-dione)