NP-MRD: Showing NP-Card for (17)-hydroxycasbene (NP0354008)

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Record Information

Version

2.0

Created at

2026-04-29 04:24:31 UTC

Updated at

2026-04-30 01:00:57 UTC

NP-MRD ID

NP0354008

Natural Product DOI

https://doi.org/10.57994/8574

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(17)-hydroxycasbene

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05282301312D          

 23 24  0  0  1  0            999 V2000
    1.9530    1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080    0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    0.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2580    0.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    1.5624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2174    1.3767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7253    2.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    2.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    2.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    2.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    2.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    3.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    2.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645    1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -0.2476    0.0000 C   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
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  6  0  0  0
  6 11  1  6  0  0  0
  6 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0354008

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@]1([H])[C@@]2(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-15-7-5-9-16(2)11-12-18-19(20(18,4)14-21)13-17(3)10-6-8-15/h8-9,13,18-19,21H,5-7,10-12,14H2,1-4H3/b15-8+,16-9+,17-13+/t18-,19+,20-/m0/s1

> <INCHI_KEY>
NYXDAXWOHHTWKB-VUWIUKBJSA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.475

> <EXACT_MASS>
288.24531565

$$$$

HEADER    PROTEIN                                 28-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-MAY-23         0                                  
HETATM    1  C   UNK     0       3.646   2.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.195   0.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.695   0.317   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.645   1.444   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -0.482   0.393   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       1.095   2.916   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.406   2.570   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.354   3.783   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.777   5.211   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.870   2.094   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       0.748   4.417   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       2.595   3.263   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.045   4.736   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.546   5.082   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.996   6.555   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.596   3.956   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.097   4.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.147   3.176   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.697   1.704   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.747   0.577   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.197   1.357   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.746  -0.116   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.246  -0.462   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4    7   11   12                                             
CONECT    7    6    4    8   10                                             
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    6                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    2                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O

Average Mass

288.4750 Da

Monoisotopic Mass

288.24532 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@]1([H])[C@@]2(C)CO

InChI Identifier

InChI=1S/C20H32O/c1-15-7-5-9-16(2)11-12-18-19(20(18,4)14-21)13-17(3)10-6-8-15/h8-9,13,18-19,21H,5-7,10-12,14H2,1-4H3/b15-8+,16-9+,17-13+/t18-,19+,20-/m0/s1

InChI Key

NYXDAXWOHHTWKB-VUWIUKBJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	[email protected]	Shandong academy of chinese medicine	zhaolin	2026-04-29	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	[email protected]	Shandong academy of chinese medicine	zhaolin	2026-04-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CDCl3, experimental)	[email protected]	Shandong academy of chinese medicine	zhaolin	2026-04-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl3, experimental)	[email protected]	Shandong academy of chinese medicine	zhaolin	2026-04-29	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	[email protected]	Shandong academy of chinese medicine	zhaolin	2026-04-29	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700.0, CDCl₃, simulated)	[email protected]	Shandong academy of chinese medicine	zhaolin	2026-04-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700.0, CDCl₃, simulated)	[email protected]	Shandong academy of chinese medicine	zhaolin	2026-04-29	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Euphorbia fischeriana		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 (17)-hydroxycasbene (NP0354008)

MOL for NP0354008 ((17)-hydroxycasbene)

3D MOL for NP0354008 ((17)-hydroxycasbene)

3D SDF for NP0354008 ((17)-hydroxycasbene)

3D-SDF for NP0354008 ((17)-hydroxycasbene)

PDB for NP0354008 ((17)-hydroxycasbene)

3D PDB for NP0354008 ((17)-hydroxycasbene)

SMILES for NP0354008 ((17)-hydroxycasbene)

INCHI for NP0354008 ((17)-hydroxycasbene)

Structure for NP0354008 ((17)-hydroxycasbene)

3D Structure for NP0354008 ((17)-hydroxycasbene)