NP-MRD: Showing NP-Card for (9,15)-dihydroxycembrene (NP0354013)

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Record Information

Version

2.0

Created at

2026-04-29 04:39:31 UTC

Updated at

2026-04-30 01:00:59 UTC

NP-MRD ID

NP0354013

Natural Product DOI

https://doi.org/10.57994/8579

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9,15)-dihydroxycembrene

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05282301462D          

 22 22  0  0  1  0            999 V2000
    1.8045    1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555    1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009   -1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -1.4307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7931   -2.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -3.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    2.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8227    2.9009    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21  2  1  0  0  0  0
 21 22  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0354013

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C1=C/C[C@@H](O)\C(C)=C\C\C=C(\C)/C=C/[C@H](CC1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-15-7-6-8-17(3)19(21)14-11-16(2)10-13-18(12-9-15)20(4,5)22/h7-9,11-12,18-19,21-22H,6,10,13-14H2,1-5H3/b12-9+,15-7-,16-11+,17-8+/t18-,19-/m1/s1

> <INCHI_KEY>
RBSISGKZBBOMFF-HFPMCCLJSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.474

> <EXACT_MASS>
304.24023027

$$$$

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       3.368   2.025   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.374   3.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.876   3.902   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.077   2.938   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.740   1.548   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.735   0.008   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.120  -0.665   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.528  -0.948   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.855  -2.333   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.352  -2.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.347  -4.211   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.342  -5.751   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.807  -4.205   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.887  -4.216   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.852  -2.323   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.651  -1.359   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.657   0.181   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.159   0.519   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.007   1.571   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.666   2.956   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.873   3.912   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.536   5.415   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    2   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₂

Average Mass

304.4740 Da

Monoisotopic Mass

304.24023 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C1=C/C[C@@H](O)\C(C)=C\C\C=C(\C)/C=C/[C@H](CC1)C(C)(C)O

InChI Identifier

InChI=1S/C20H32O2/c1-15-7-6-8-17(3)19(21)14-11-16(2)10-13-18(12-9-15)20(4,5)22/h7-9,11-12,18-19,21-22H,6,10,13-14H2,1-5H3/b12-9+,15-7-,16-11+,17-8+/t18-,19-/m1/s1

InChI Key

RBSISGKZBBOMFF-HFPMCCLJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	Shandong academy of chinese medicine	zhaolin	2026-04-29	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	Shandong academy of chinese medicine	zhaolin	2026-04-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, C5D5N, experimental)	[email protected]	Shandong academy of chinese medicine	zhaolin	2026-04-29	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	Shandong academy of chinese medicine	zhaolin	2026-04-29	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	[email protected]	Shandong academy of chinese medicine	zhaolin	2026-04-29	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	[email protected]	Shandong academy of chinese medicine	zhaolin	2026-04-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 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, 500.0, CDCl₃, simulated)	[email protected]	Shandong academy of chinese medicine	zhaolin	2026-04-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500.0, 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 (9,15)-dihydroxycembrene (NP0354013)

MOL for NP0354013 ((9,15)-dihydroxycembrene)

3D MOL for NP0354013 ((9,15)-dihydroxycembrene)

3D SDF for NP0354013 ((9,15)-dihydroxycembrene)

3D-SDF for NP0354013 ((9,15)-dihydroxycembrene)

PDB for NP0354013 ((9,15)-dihydroxycembrene)

3D PDB for NP0354013 ((9,15)-dihydroxycembrene)

SMILES for NP0354013 ((9,15)-dihydroxycembrene)

INCHI for NP0354013 ((9,15)-dihydroxycembrene)

Structure for NP0354013 ((9,15)-dihydroxycembrene)

3D Structure for NP0354013 ((9,15)-dihydroxycembrene)