NP-MRD: Showing NP-Card for 3β,10α-dihydroxy-5α-9,10-secocholest-8(14)-ene-9-one (NP0351794)

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Record Information

Version

2.0

Created at

2025-11-05 06:54:37 UTC

Updated at

2025-12-20 02:38:13 UTC

NP-MRD ID

NP0351794

Natural Product DOI

https://doi.org/10.57994/4864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3β,10α-dihydroxy-5α-9,10-secocholest-8(14)-ene-9-one

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05122300062D          

 32 34  0  0  1  0            999 V2000
   -0.5211   -2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -1.7556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3891   -2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -1.4201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3114   -0.9707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -1.8326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0484   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -2.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -0.2594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5973   -0.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632    0.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5702    0.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083    0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493    0.5252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5173    1.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  1  0  0  0
  5 18  2  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  1  0  0  0
M  END


  Mrv2104 05122300062D          

 32 34  0  0  1  0            999 V2000
   -0.5211   -2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -1.7556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3891   -2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -1.4201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3114   -0.9707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -1.8326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0484   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -2.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -0.2594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5973   -0.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632    0.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5702    0.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083    0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493    0.5252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5173    1.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  1  0  0  0
  5 18  2  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0351794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CCC2=C(CC[C@@]3([H])C[C@@H](O)CC[C@]3(C)O)C(=O)CC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)23-11-12-24-22(25(29)14-15-26(23,24)4)10-9-20-17-21(28)13-16-27(20,5)30/h18-21,23,28,30H,6-17H2,1-5H3/t19-,20+,21+,23-,26-,27+/m1/s1

> <INCHI_KEY>
VMMHEECSRSHBBD-RTRYXBOZSA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.662

> <EXACT_MASS>
418.344695341

$$$$

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      -0.973  -4.308   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.117  -3.277   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.593  -4.742   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.099  -5.062   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.148  -2.133   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.378  -0.799   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.871  -1.119   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.710  -2.651   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       0.581  -1.812   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       0.623  -3.421   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.957  -2.651   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.291  -3.421   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.624  -2.651   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.958  -3.421   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.292  -2.651   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.958  -4.961   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.623  -4.961   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.654  -2.453   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.130  -3.918   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.636  -4.238   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.684  -1.308   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.191  -1.629   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.221  -0.484   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -6.715  -0.164   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      -9.728  -0.804   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.758   0.340   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.264   0.020   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.282   1.805   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.776   2.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.745   0.980   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.566   1.970   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.265   0.556   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5    8                                             
CONECT    3    2    4                                                       
CONECT    4    3   19                                                       
CONECT    5    2    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   10                                                            
CONECT   18    5   19   21                                                  
CONECT   19   18    4   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   30                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   23   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₆O₃

Average Mass

418.6620 Da

Monoisotopic Mass

418.34470 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CCC2=C(CC[C@@]3([H])C[C@@H](O)CC[C@]3(C)O)C(=O)CC[C@]12C)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)23-11-12-24-22(25(29)14-15-26(23,24)4)10-9-20-17-21(28)13-16-27(20,5)30/h18-21,23,28,30H,6-17H2,1-5H3/t19-,20+,21+,23-,26-,27+/m1/s1

InChI Key

VMMHEECSRSHBBD-RTRYXBOZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] 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
NOESY NMR	[¹H, ¹H] 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,10α-dihydroxy-5α-9,10-secocholest-8(14)-ene-9-one (NP0351794)

MOL for NP0351794 (3β,10α-dihydroxy-5α-9,10-secocholest-8(14)-ene-9-one)

3D MOL for NP0351794 (3β,10α-dihydroxy-5α-9,10-secocholest-8(14)-ene-9-one)

3D SDF for NP0351794 (3β,10α-dihydroxy-5α-9,10-secocholest-8(14)-ene-9-one)

3D-SDF for NP0351794 (3β,10α-dihydroxy-5α-9,10-secocholest-8(14)-ene-9-one)

PDB for NP0351794 (3β,10α-dihydroxy-5α-9,10-secocholest-8(14)-ene-9-one)

3D PDB for NP0351794 (3β,10α-dihydroxy-5α-9,10-secocholest-8(14)-ene-9-one)

SMILES for NP0351794 (3β,10α-dihydroxy-5α-9,10-secocholest-8(14)-ene-9-one)

INCHI for NP0351794 (3β,10α-dihydroxy-5α-9,10-secocholest-8(14)-ene-9-one)

Structure for NP0351794 (3β,10α-dihydroxy-5α-9,10-secocholest-8(14)-ene-9-one)

3D Structure for NP0351794 (3β,10α-dihydroxy-5α-9,10-secocholest-8(14)-ene-9-one)