NP-MRD: Showing NP-Card for (3R,4S,5R,6R)-3,4-Dihydroxy-4,5-dihydro-α-ionone (NP0353163)

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Record Information

Version

2.0

Created at

2026-02-18 05:04:57 UTC

Updated at

2026-02-18 08:01:16 UTC

NP-MRD ID

NP0353163

Natural Product DOI

https://doi.org/10.57994/7556

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3R,4S,5R,6R)-3,4-Dihydroxy-4,5-dihydro-α-ionone

Description

(3R,4S,5R,6R)-3,4-Dihydroxy-4,5-dihydro-α-ionone was first documented in 2019 (PMID: 31442048).

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 19-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-23         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₂₂O₃

Average Mass

226.3160 Da

Monoisotopic Mass

226.15689 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H](O)[C@H](O)CC(C)(C)[C@@H]1\C=C\C(C)=O

InChI Identifier

InChI=1S/C13H22O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,9-12,15-16H,7H2,1-4H3/b6-5+/t9-,10-,11-,12+/m1/s1

InChI Key

ADVDIDAMBIGLLA-FOMUYTRGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-18	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Cryptocarya laevigata		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 (3R,4S,5R,6R)-3,4-Dihydroxy-4,5-dihydro-α-ionone (NP0353163)

MOL for NP0353163 ((3R,4S,5R,6R)-3,4-Dihydroxy-4,5-dihydro-α-ionone)

3D MOL for NP0353163 ((3R,4S,5R,6R)-3,4-Dihydroxy-4,5-dihydro-α-ionone)

3D SDF for NP0353163 ((3R,4S,5R,6R)-3,4-Dihydroxy-4,5-dihydro-α-ionone)

3D-SDF for NP0353163 ((3R,4S,5R,6R)-3,4-Dihydroxy-4,5-dihydro-α-ionone)

PDB for NP0353163 ((3R,4S,5R,6R)-3,4-Dihydroxy-4,5-dihydro-α-ionone)

3D PDB for NP0353163 ((3R,4S,5R,6R)-3,4-Dihydroxy-4,5-dihydro-α-ionone)

SMILES for NP0353163 ((3R,4S,5R,6R)-3,4-Dihydroxy-4,5-dihydro-α-ionone)

INCHI for NP0353163 ((3R,4S,5R,6R)-3,4-Dihydroxy-4,5-dihydro-α-ionone)

Structure for NP0353163 ((3R,4S,5R,6R)-3,4-Dihydroxy-4,5-dihydro-α-ionone)

3D Structure for NP0353163 ((3R,4S,5R,6R)-3,4-Dihydroxy-4,5-dihydro-α-ionone)