Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:06:55 UTC

Update Date

2022-03-07 02:54:45 UTC

HMDB ID

HMDB0036047

Secondary Accession Numbers

HMDB36047

Metabolite Identification

Common Name

3alpha-Hydroxyoreadone

Description

3alpha-Hydroxyoreadone belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 3alpha-Hydroxyoreadone has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 3alpha-hydroxyoreadone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3alpha-Hydroxyoreadone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036047
     RDKit          3D
3alpha-Hydroxyoreadone
 38 40  0  0  0  0  0  0  0  0999 V2000
   -2.2297    0.7070    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    0.4871    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    1.4048   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -0.9349   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463   -1.0439   -0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -1.9510    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -1.4607    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092   -1.7720    1.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.5474   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -0.1561    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607    0.6682   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    1.4262   -1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    1.5683   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    0.7495   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    0.3531   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398   -0.8180   -0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   -1.2797    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -1.6170    1.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    1.2398    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -0.2589    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    1.2806    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    1.1835   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    2.4767   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    1.2108   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -1.1491   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.6584    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -2.2033    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -2.8729   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.9556   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693    0.4786    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    2.0207   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    2.6509   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    1.1759   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    1.2748    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    1.1336   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    0.2008   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -2.1867   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -0.8251    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14  2  1  0
 14  9  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
M  END


  Mrv0541 02241219242D          

 18 20  0  0  0  0            999 V2000
   -0.9298   -2.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    2.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    1.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104    1.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679    0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -1.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  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 15  1  0  0  0  0
 14 15  2  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
M  END
> <DATABASE_ID>
HMDB0036047

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(O)CC(=O)C2C3C(O)OCC3=CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O4/c1-14(2)8-4-3-7-6-18-13(17)11(7)12(8)9(15)5-10(14)16/h3,8,10-13,16-17H,4-6H2,1-2H3

> <INCHI_KEY>
QWJVXAZUVABFEO-UHFFFAOYSA-N

> <FORMULA>
C14H20O4

> <MOLECULAR_WEIGHT>
252.3062

> <EXACT_MASS>
252.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.615687393064697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-dihydroxy-6,6-dimethyl-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-9-one

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.46786524166666654

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.516430695311026

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.0891874111645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0063783024941024

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
66.3041

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-dihydroxy-6,6-dimethyl-1H,3H,5H,5aH,7H,8H,9aH,9bH-naphtho[1,2-c]furan-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036047
     RDKit          3D
3alpha-Hydroxyoreadone
 38 40  0  0  0  0  0  0  0  0999 V2000
   -2.2297    0.7070    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    0.4871    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    1.4048   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -0.9349   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463   -1.0439   -0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -1.9510    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -1.4607    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092   -1.7720    1.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.5474   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -0.1561    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607    0.6682   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    1.4262   -1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    1.5683   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    0.7495   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    0.3531   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398   -0.8180   -0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   -1.2797    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -1.6170    1.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    1.2398    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -0.2589    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    1.2806    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    1.1835   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    2.4767   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    1.2108   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -1.1491   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.6584    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -2.2033    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -2.8729   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.9556   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693    0.4786    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    2.0207   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    2.6509   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    1.1759   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    1.2748    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    1.1336   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    0.2008   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -2.1867   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -0.8251    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14  2  1  0
 14  9  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.736  -3.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.830  -2.415   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.226  -3.623   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.074   3.775   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.133   2.718   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.643   3.171   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.548   1.963   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.133   1.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.643   0.755   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.945  -0.755   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.736  -1.811   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.226  -1.358   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.074   0.150   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.886   2.113   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.433   0.603   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.641  -0.453   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.188  -1.811   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.548  -2.566   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12   17                                             
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    5    9   13                                                  
CONECT    9    7    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    2   11   13                                                  
CONECT   13    8   12   15                                                  
CONECT   14   15                                                            
CONECT   15   13   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17    2   16   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0036047
HETATM    1  C1  UNL     1      -2.230   0.707   1.469  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.777   0.487   0.020  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.630   1.405  -0.835  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.172  -0.935  -0.326  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.546  -1.044  -0.119  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.496  -1.951   0.559  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.112  -1.461   0.855  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.509  -1.772   1.843  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.498  -0.547  -0.135  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.899  -0.156   0.196  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.361   0.668  -0.988  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.516   1.426  -1.619  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.076   1.568  -1.276  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.321   0.749  -0.099  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.777   0.353  -1.121  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.040  -0.818  -0.445  1.00  0.00           O  
HETATM   17  C14 UNL     1       2.898  -1.280   0.175  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.215  -1.617   1.493  1.00  0.00           O  
HETATM   19  H1  UNL     1      -3.202   1.240   1.510  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.376  -0.259   1.994  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.444   1.281   2.033  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.568   1.183  -1.905  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.449   2.477  -0.589  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.688   1.211  -0.529  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.003  -1.149  -1.415  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.780  -1.658   0.607  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.063  -2.203   1.463  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.358  -2.873  -0.080  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.476  -0.956  -1.164  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.969   0.479   1.105  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.862   2.021  -2.476  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.138   2.651  -1.181  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.488   1.176  -2.168  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.035   1.275   0.834  1.00  0.00           H  
HETATM   35  H17 UNL     1       4.466   1.134  -0.716  1.00  0.00           H  
HETATM   36  H18 UNL     1       4.099   0.201  -2.188  1.00  0.00           H  
HETATM   37  H19 UNL     1       2.472  -2.187  -0.297  1.00  0.00           H  
HETATM   38  H20 UNL     1       3.675  -0.825   1.912  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   14
CONECT    3   22   23   24
CONECT    4    5    6   25
CONECT    5   26
CONECT    6    7   27   28
CONECT    7    8    8    9
CONECT    9   10   14   29
CONECT   10   11   17   30
CONECT   11   12   12   15
CONECT   12   13   31
CONECT   13   14   32   33
CONECT   14   34
CONECT   15   16   35   36
CONECT   16   17
CONECT   17   18   37
CONECT   18   38
END

HMDB0036047
     RDKit          3D
3alpha-Hydroxyoreadone
 38 40  0  0  0  0  0  0  0  0999 V2000
   -2.2297    0.7070    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    0.4871    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    1.4048   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -0.9349   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463   -1.0439   -0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -1.9510    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -1.4607    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092   -1.7720    1.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.5474   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -0.1561    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607    0.6682   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    1.4262   -1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    1.5683   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    0.7495   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    0.3531   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398   -0.8180   -0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   -1.2797    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -1.6170    1.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    1.2398    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -0.2589    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    1.2806    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    1.1835   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    2.4767   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    1.2108   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -1.1491   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.6584    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -2.2033    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -2.8729   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.9556   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693    0.4786    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    2.0207   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    2.6509   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    1.1759   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    1.2748    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    1.1336   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    0.2008   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -2.1867   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -0.8251    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14  2  1  0
 14  9  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3a-Hydroxyoreadone	Generator
3Α-hydroxyoreadone	Generator

Chemical Formula

C₁₄H₂₀O₄

Average Molecular Weight

252.3062

Monoisotopic Molecular Weight

252.136159128

IUPAC Name

1,7-dihydroxy-6,6-dimethyl-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-9-one

Traditional Name

1,7-dihydroxy-6,6-dimethyl-1H,3H,5H,5aH,7H,8H,9aH,9bH-naphtho[1,2-c]furan-9-one

CAS Registry Number

124869-06-3

SMILES

CC1(C)C(O)CC(=O)C2C3C(O)OCC3=CCC12

InChI Identifier

InChI=1S/C14H20O4/c1-14(2)8-4-3-7-6-18-13(17)11(7)12(8)9(15)5-10(14)16/h3,8,10-13,16-17H,4-6H2,1-2H3

InChI Key

QWJVXAZUVABFEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Ketone
Hemiacetal
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036047)
Cytoplasm (HMDB: HMDB0036047)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036047)

Source

Exogenous

Exogenous (HMDB: HMDB0036047)

Food

Food (HMDB: HMDB0036047)

Plant (HMDB: HMDB0036047)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036047)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	103 - 108 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.6 g/L	ALOGPS
logP	0.41	ALOGPS
logP	0.47	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	66.3 m³·mol⁻¹	ChemAxon
Polarizability	26.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	157.562	31661259
DarkChem	[M-H]-	154.018	31661259
DeepCCS	[M-2H]-	190.129	30932474
DeepCCS	[M+Na]+	165.694	30932474
AllCCS	[M+H]+	158.1	32859911
AllCCS	[M+H-H2O]+	154.4	32859911
AllCCS	[M+NH4]+	161.5	32859911
AllCCS	[M+Na]+	162.4	32859911
AllCCS	[M-H]-	162.6	32859911
AllCCS	[M+Na-2H]-	162.6	32859911
AllCCS	[M+HCOO]-	162.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.24 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1969 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.98 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1752.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	218.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	131.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	75.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	325.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	372.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	114.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	774.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	332.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1064.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	228.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	296.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	318.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	196.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	67.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3alpha-Hydroxyoreadone	CC1(C)C(O)CC(=O)C2C3C(O)OCC3=CCC12	3216.3	Standard polar	33892256
3alpha-Hydroxyoreadone	CC1(C)C(O)CC(=O)C2C3C(O)OCC3=CCC12	1962.9	Standard non polar	33892256
3alpha-Hydroxyoreadone	CC1(C)C(O)CC(=O)C2C3C(O)OCC3=CCC12	2254.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3alpha-Hydroxyoreadone,1TMS,isomer #1	CC1(C)C(O[Si](C)(C)C)CC(=O)C2C3C(=CCC21)COC3O	2212.2	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,1TMS,isomer #2	CC1(C)C(O)CC(=O)C2C3C(=CCC21)COC3O[Si](C)(C)C	2258.2	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,1TMS,isomer #3	CC1(C)C(O)CC(O[Si](C)(C)C)=C2C3C(=CCC21)COC3O	2223.5	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,1TMS,isomer #4	CC1(C)C(O)C=C(O[Si](C)(C)C)C2C3C(=CCC21)COC3O	2187.2	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,2TMS,isomer #1	CC1(C)C(O[Si](C)(C)C)CC(=O)C2C3C(=CCC21)COC3O[Si](C)(C)C	2240.1	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,2TMS,isomer #2	CC1(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)=C2C3C(=CCC21)COC3O	2258.7	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,2TMS,isomer #3	CC1(C)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2C3C(=CCC21)COC3O	2212.5	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,2TMS,isomer #4	CC1(C)C(O)CC(O[Si](C)(C)C)=C2C3C(=CCC21)COC3O[Si](C)(C)C	2296.4	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,2TMS,isomer #5	CC1(C)C(O)C=C(O[Si](C)(C)C)C2C3C(=CCC21)COC3O[Si](C)(C)C	2224.0	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,3TMS,isomer #1	CC1(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)=C2C3C(=CCC21)COC3O[Si](C)(C)C	2306.8	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,3TMS,isomer #1	CC1(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)=C2C3C(=CCC21)COC3O[Si](C)(C)C	2307.3	Standard non polar	33892256
3alpha-Hydroxyoreadone,3TMS,isomer #2	CC1(C)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2C3C(=CCC21)COC3O[Si](C)(C)C	2267.4	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,3TMS,isomer #2	CC1(C)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2C3C(=CCC21)COC3O[Si](C)(C)C	2224.2	Standard non polar	33892256
3alpha-Hydroxyoreadone,1TBDMS,isomer #1	CC1(C)C(O[Si](C)(C)C(C)(C)C)CC(=O)C2C3C(=CCC21)COC3O	2453.5	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,1TBDMS,isomer #2	CC1(C)C(O)CC(=O)C2C3C(=CCC21)COC3O[Si](C)(C)C(C)(C)C	2505.2	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,1TBDMS,isomer #3	CC1(C)C(O)CC(O[Si](C)(C)C(C)(C)C)=C2C3C(=CCC21)COC3O	2511.1	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,1TBDMS,isomer #4	CC1(C)C(O)C=C(O[Si](C)(C)C(C)(C)C)C2C3C(=CCC21)COC3O	2449.6	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,2TBDMS,isomer #1	CC1(C)C(O[Si](C)(C)C(C)(C)C)CC(=O)C2C3C(=CCC21)COC3O[Si](C)(C)C(C)(C)C	2691.7	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,2TBDMS,isomer #2	CC1(C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=C2C3C(=CCC21)COC3O	2751.9	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,2TBDMS,isomer #3	CC1(C)C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2C3C(=CCC21)COC3O	2697.6	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,2TBDMS,isomer #4	CC1(C)C(O)CC(O[Si](C)(C)C(C)(C)C)=C2C3C(=CCC21)COC3O[Si](C)(C)C(C)(C)C	2782.5	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,2TBDMS,isomer #5	CC1(C)C(O)C=C(O[Si](C)(C)C(C)(C)C)C2C3C(=CCC21)COC3O[Si](C)(C)C(C)(C)C	2668.1	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,3TBDMS,isomer #1	CC1(C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=C2C3C(=CCC21)COC3O[Si](C)(C)C(C)(C)C	2982.3	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,3TBDMS,isomer #1	CC1(C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=C2C3C(=CCC21)COC3O[Si](C)(C)C(C)(C)C	3052.3	Standard non polar	33892256
3alpha-Hydroxyoreadone,3TBDMS,isomer #2	CC1(C)C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2C3C(=CCC21)COC3O[Si](C)(C)C(C)(C)C	2927.4	Semi standard non polar	33892256
3alpha-Hydroxyoreadone,3TBDMS,isomer #2	CC1(C)C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2C3C(=CCC21)COC3O[Si](C)(C)C(C)(C)C	2853.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Hydroxyoreadone GC-MS (Non-derivatized) - 70eV, Positive	splash10-074i-0790000000-91b6a56c24dc4216f589	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Hydroxyoreadone GC-MS (2 TMS) - 70eV, Positive	splash10-0h00-3296000000-0753edc54b3e61ebf9db	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Hydroxyoreadone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxyoreadone 10V, Positive-QTOF	splash10-0f79-0290000000-920da82c00f81a98140b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxyoreadone 20V, Positive-QTOF	splash10-000i-0890000000-2a2d0a18545fc89cd498	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxyoreadone 40V, Positive-QTOF	splash10-0fi0-5910000000-605fef81f97fed754aa4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxyoreadone 10V, Negative-QTOF	splash10-0udi-0090000000-38bcc3eba3fa8b831154	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxyoreadone 20V, Negative-QTOF	splash10-0zgi-0290000000-82887b8826be4ba3566c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxyoreadone 40V, Negative-QTOF	splash10-00ko-2930000000-e54ee358eabffd4d3c29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxyoreadone 10V, Negative-QTOF	splash10-0udi-0090000000-b22c9bc7b92d94d3bdea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxyoreadone 20V, Negative-QTOF	splash10-0udi-0090000000-112454713cf159e5e835	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxyoreadone 40V, Negative-QTOF	splash10-0abl-1890000000-c646e82c0d5f2692ab87	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxyoreadone 10V, Positive-QTOF	splash10-0f79-0090000000-3580005db6f4b4675825	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxyoreadone 20V, Positive-QTOF	splash10-0fri-0490000000-645a950280147dbb31a0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Hydroxyoreadone 40V, Positive-QTOF	splash10-006x-4970000000-638d54aaa576a2f6a35b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014869

KNApSAcK ID

C00020323

Chemspider ID

35014081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751906

PDB ID

Not Available

ChEBI ID

166554

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3alpha-Hydroxyoreadone (HMDB0036047)

MOL for HMDB0036047 (3alpha-Hydroxyoreadone)

3D MOL for HMDB0036047 (3alpha-Hydroxyoreadone)

3D SDF for HMDB0036047 (3alpha-Hydroxyoreadone)

3D-SDF for HMDB0036047 (3alpha-Hydroxyoreadone)

PDB for HMDB0036047 (3alpha-Hydroxyoreadone)

3D PDB for HMDB0036047 (3alpha-Hydroxyoreadone)

SMILES for HMDB0036047 (3alpha-Hydroxyoreadone)

INCHI for HMDB0036047 (3alpha-Hydroxyoreadone)

Structure for HMDB0036047 (3alpha-Hydroxyoreadone)

3D Structure for HMDB0036047 (3alpha-Hydroxyoreadone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra