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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:50 UTC

Update Date

2022-03-07 02:52:45 UTC

HMDB ID

HMDB0030918

Secondary Accession Numbers

HMDB30918

Metabolite Identification

Common Name

1-Hydroxyepiacorone

Description

1-Hydroxyepiacorone belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups. Based on a literature review very few articles have been published on 1-Hydroxyepiacorone.

Structure

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

HMDB0030918
     RDKit          3D
1-Hydroxyepiacorone
 42 43  0  0  0  0  0  0  0  0999 V2000
    4.0806    0.6374   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    0.1953    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    1.3756    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    0.8513    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -0.2903    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -0.7011   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -0.6463   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -1.3421   -1.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -1.4695    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -2.3393    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -2.2684    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -1.2226    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -1.4050   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    0.0633    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    0.7901    1.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    0.7553   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719    0.9864   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847    2.1141   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912    1.4427    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    0.8525   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7569   -0.2600   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -0.2709    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    1.9526    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    2.0250   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    0.5208    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    1.7225    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -1.7553   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -0.1094   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -1.1468    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -2.6216    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -3.3118    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -1.9257    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -2.9260   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -2.9394    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    1.7110    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    0.1467   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    1.1397   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    0.1781   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099    1.9097   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    2.8146   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    2.1787   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    2.5880   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
  7  2  1  0
 14  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
M  END


  Mrv0541 05061305362D          

 18 19  0  0  0  0            999 V2000
    0.9340    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030918

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1(O)C(=O)CC(C)C11CCC(C)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O3/c1-9(2)15(18)13(17)7-11(4)14(15)6-5-10(3)12(16)8-14/h9-11,18H,5-8H2,1-4H3

> <INCHI_KEY>
LSSIJCQOMTUIIN-UHFFFAOYSA-N

> <FORMULA>
C15H24O3

> <MOLECULAR_WEIGHT>
252.3493

> <EXACT_MASS>
252.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.260939471662347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-4,8-dimethyl-1-(propan-2-yl)spiro[4.5]decane-2,7-dione

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.756562204333333

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.243121740880746

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.53216062891482

> <JCHEM_PKA_STRONGEST_BASIC>
-3.878230493629176

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
69.48249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-isopropyl-4,8-dimethylspiro[4.5]decane-2,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030918
     RDKit          3D
1-Hydroxyepiacorone
 42 43  0  0  0  0  0  0  0  0999 V2000
    4.0806    0.6374   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    0.1953    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    1.3756    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    0.8513    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -0.2903    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -0.7011   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -0.6463   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -1.3421   -1.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -1.4695    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -2.3393    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -2.2684    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -1.2226    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -1.4050   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    0.0633    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    0.7901    1.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    0.7553   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719    0.9864   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847    2.1141   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912    1.4427    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    0.8525   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7569   -0.2600   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -0.2709    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    1.9526    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    2.0250   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    0.5208    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    1.7225    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -1.7553   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -0.1094   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -1.1468    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -2.6216    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -3.3118    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -1.9257    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -2.9260   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -2.9394    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    1.7110    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    0.1467   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    1.1397   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    0.1781   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099    1.9097   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    2.8146   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    2.1787   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    2.5880   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
  7  2  1  0
 14  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.743   4.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.693   3.584   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.941  -1.941   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.838   3.423   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.450  -1.897   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.246   2.445   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.798   2.786   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5    6   10                                                       
CONECT    6    5   14                                                       
CONECT    7   11   13                                                       
CONECT    8   12   14                                                       
CONECT    9    1    2   15                                                  
CONECT   10    3    5   12                                                  
CONECT   11    4    7   14                                                  
CONECT   12    8   10   16                                                  
CONECT   13    7   15   17                                                  
CONECT   14    6    8   11   15                                             
CONECT   15    9   13   14   18                                             
CONECT   16   12                                                            
CONECT   17   13                                                            
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0030918
HETATM    1  C1  UNL     1       4.081   0.637  -0.491  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.734   0.195   0.036  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.815   1.376   0.311  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.564   0.851   0.934  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.107  -0.290   0.244  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.545  -0.701  -1.027  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.024  -0.646  -0.930  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.658  -1.342  -1.699  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.245  -1.469   1.184  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.935  -2.339   1.325  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.361  -2.268   0.560  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.314  -1.223   0.182  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.499  -1.405  -0.005  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.570   0.063   0.074  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.915   0.790   1.213  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.954   0.755  -1.161  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.472   0.986  -1.096  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.385   2.114  -1.390  1.00  0.00           C  
HETATM   19  H1  UNL     1       4.491   1.443   0.117  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.064   0.853  -1.579  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.757  -0.260  -0.386  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.931  -0.271   1.018  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.348   1.953   1.124  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.697   2.025  -0.552  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.838   0.521   1.981  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.118   1.723   1.066  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.283  -1.755  -1.271  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.253  -0.109  -1.909  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.588  -1.147   2.177  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.463  -2.622   0.421  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.568  -3.312   1.773  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.604  -1.926   2.132  1.00  0.00           H  
HETATM   33  H15 UNL     1      -1.038  -2.926  -0.261  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.746  -2.939   1.374  1.00  0.00           H  
HETATM   35  H17 UNL     1      -2.157   1.711   1.059  1.00  0.00           H  
HETATM   36  H18 UNL     1      -1.780   0.147  -2.047  1.00  0.00           H  
HETATM   37  H19 UNL     1      -3.760   1.140  -0.060  1.00  0.00           H  
HETATM   38  H20 UNL     1      -4.015   0.178  -1.619  1.00  0.00           H  
HETATM   39  H21 UNL     1      -3.710   1.910  -1.660  1.00  0.00           H  
HETATM   40  H22 UNL     1      -1.519   2.815  -0.530  1.00  0.00           H  
HETATM   41  H23 UNL     1      -0.361   2.179  -1.730  1.00  0.00           H  
HETATM   42  H24 UNL     1      -2.041   2.588  -2.188  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    7   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6    9   14
CONECT    6    7   27   28
CONECT    7    8    8
CONECT    9   10   11   29
CONECT   10   30   31   32
CONECT   11   12   33   34
CONECT   12   13   13   14
CONECT   14   15   16
CONECT   15   35
CONECT   16   17   18   36
CONECT   17   37   38   39
CONECT   18   40   41   42
END

HMDB0030918
     RDKit          3D
1-Hydroxyepiacorone
 42 43  0  0  0  0  0  0  0  0999 V2000
    4.0806    0.6374   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    0.1953    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    1.3756    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    0.8513    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -0.2903    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -0.7011   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -0.6463   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -1.3421   -1.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -1.4695    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -2.3393    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -2.2684    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -1.2226    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -1.4050   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    0.0633    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    0.7901    1.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    0.7553   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719    0.9864   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847    2.1141   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912    1.4427    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    0.8525   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7569   -0.2600   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -0.2709    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    1.9526    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    2.0250   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    0.5208    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    1.7225    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -1.7553   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -0.1094   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -1.1468    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -2.6216    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -3.3118    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -1.9257    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -2.9260   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -2.9394    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    1.7110    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    0.1467   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    1.1397   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    0.1781   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099    1.9097   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    2.8146   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    2.1787   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    2.5880   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
  7  2  1  0
 14  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄O₃

Average Molecular Weight

252.3493

Monoisotopic Molecular Weight

252.172544634

IUPAC Name

1-hydroxy-4,8-dimethyl-1-(propan-2-yl)spiro[4.5]decane-2,7-dione

Traditional Name

1-hydroxy-1-isopropyl-4,8-dimethylspiro[4.5]decane-2,7-dione

CAS Registry Number

185154-96-5

SMILES

CC(C)C1(O)C(=O)CC(C)C11CCC(C)C(=O)C1

InChI Identifier

InChI=1S/C15H24O3/c1-9(2)15(18)13(17)7-11(4)14(15)6-5-10(3)12(16)8-14/h9-11,18H,5-8H2,1-4H3

InChI Key

LSSIJCQOMTUIIN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Acyloins

Alternative Parents

Substituents

Acyloin
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Ketone
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030918)
Cytoplasm (HMDB: HMDB0030918)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030918)

Source

Endogenous

Endogenous (HMDB: HMDB0030918)

Plant

Plant (HMDB: HMDB0030918)

Exogenous

Food

Food (HMDB: HMDB0030918)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	128 - 131 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	670.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.57 g/L	ALOGPS
logP	2.21	ALOGPS
logP	2.76	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.53	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69.48 m³·mol⁻¹	ChemAxon
Polarizability	28.26 Å³	ChemAxon
Number of Rings	2	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]+	159.992	31661259
DarkChem	[M-H]-	155.155	31661259
DeepCCS	[M-2H]-	203.333	30932474
DeepCCS	[M+Na]+	178.898	30932474
AllCCS	[M+H]+	158.8	32859911
AllCCS	[M+H-H2O]+	155.2	32859911
AllCCS	[M+NH4]+	162.1	32859911
AllCCS	[M+Na]+	163.0	32859911
AllCCS	[M-H]-	166.3	32859911
AllCCS	[M+Na-2H]-	166.8	32859911
AllCCS	[M+HCOO]-	167.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxyepiacorone	CC(C)C1(O)C(=O)CC(C)C11CCC(C)C(=O)C1	2664.8	Standard polar	33892256
1-Hydroxyepiacorone	CC(C)C1(O)C(=O)CC(C)C11CCC(C)C(=O)C1	1776.8	Standard non polar	33892256
1-Hydroxyepiacorone	CC(C)C1(O)C(=O)CC(C)C11CCC(C)C(=O)C1	1880.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxyepiacorone,1TMS,isomer #1	CC1CCC2(CC1=O)C(C)CC(=O)C2(O[Si](C)(C)C)C(C)C	2024.2	Semi standard non polar	33892256
1-Hydroxyepiacorone,1TMS,isomer #2	CC1=C(O[Si](C)(C)C)CC2(CC1)C(C)CC(=O)C2(O)C(C)C	2071.4	Semi standard non polar	33892256
1-Hydroxyepiacorone,1TMS,isomer #3	CC1CCC2(CC1=O)C(C)C=C(O[Si](C)(C)C)C2(O)C(C)C	1980.4	Semi standard non polar	33892256
1-Hydroxyepiacorone,1TMS,isomer #4	CC1CCC2(C=C1O[Si](C)(C)C)C(C)CC(=O)C2(O)C(C)C	2035.3	Semi standard non polar	33892256
1-Hydroxyepiacorone,2TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC2(CC1)C(C)CC(=O)C2(O[Si](C)(C)C)C(C)C	2125.7	Semi standard non polar	33892256
1-Hydroxyepiacorone,2TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC2(CC1)C(C)CC(=O)C2(O[Si](C)(C)C)C(C)C	2130.5	Standard non polar	33892256
1-Hydroxyepiacorone,2TMS,isomer #2	CC1CCC2(C=C1O[Si](C)(C)C)C(C)CC(=O)C2(O[Si](C)(C)C)C(C)C	2077.3	Semi standard non polar	33892256
1-Hydroxyepiacorone,2TMS,isomer #2	CC1CCC2(C=C1O[Si](C)(C)C)C(C)CC(=O)C2(O[Si](C)(C)C)C(C)C	2061.6	Standard non polar	33892256
1-Hydroxyepiacorone,2TMS,isomer #3	CC1CCC2(CC1=O)C(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)C	2041.9	Semi standard non polar	33892256
1-Hydroxyepiacorone,2TMS,isomer #3	CC1CCC2(CC1=O)C(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)C	2011.5	Standard non polar	33892256
1-Hydroxyepiacorone,2TMS,isomer #4	CC1=C(O[Si](C)(C)C)CC2(CC1)C(C)C=C(O[Si](C)(C)C)C2(O)C(C)C	2072.1	Semi standard non polar	33892256
1-Hydroxyepiacorone,2TMS,isomer #4	CC1=C(O[Si](C)(C)C)CC2(CC1)C(C)C=C(O[Si](C)(C)C)C2(O)C(C)C	2100.4	Standard non polar	33892256
1-Hydroxyepiacorone,2TMS,isomer #5	CC1CCC2(C=C1O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)C2(O)C(C)C	2046.7	Semi standard non polar	33892256
1-Hydroxyepiacorone,2TMS,isomer #5	CC1CCC2(C=C1O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)C2(O)C(C)C	2016.7	Standard non polar	33892256
1-Hydroxyepiacorone,3TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC2(CC1)C(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)C	2113.0	Semi standard non polar	33892256
1-Hydroxyepiacorone,3TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC2(CC1)C(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)C	2200.4	Standard non polar	33892256
1-Hydroxyepiacorone,3TMS,isomer #2	CC1CCC2(C=C1O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)C	2079.2	Semi standard non polar	33892256
1-Hydroxyepiacorone,3TMS,isomer #2	CC1CCC2(C=C1O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)C	2108.9	Standard non polar	33892256
1-Hydroxyepiacorone,1TBDMS,isomer #1	CC1CCC2(CC1=O)C(C)CC(=O)C2(O[Si](C)(C)C(C)(C)C)C(C)C	2247.0	Semi standard non polar	33892256
1-Hydroxyepiacorone,1TBDMS,isomer #2	CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C)CC(=O)C2(O)C(C)C	2342.3	Semi standard non polar	33892256
1-Hydroxyepiacorone,1TBDMS,isomer #3	CC1CCC2(CC1=O)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O)C(C)C	2241.5	Semi standard non polar	33892256
1-Hydroxyepiacorone,1TBDMS,isomer #4	CC1CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)CC(=O)C2(O)C(C)C	2291.6	Semi standard non polar	33892256
1-Hydroxyepiacorone,2TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C)CC(=O)C2(O[Si](C)(C)C(C)(C)C)C(C)C	2554.6	Semi standard non polar	33892256
1-Hydroxyepiacorone,2TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C)CC(=O)C2(O[Si](C)(C)C(C)(C)C)C(C)C	2576.4	Standard non polar	33892256
1-Hydroxyepiacorone,2TBDMS,isomer #2	CC1CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)CC(=O)C2(O[Si](C)(C)C(C)(C)C)C(C)C	2500.3	Semi standard non polar	33892256
1-Hydroxyepiacorone,2TBDMS,isomer #2	CC1CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)CC(=O)C2(O[Si](C)(C)C(C)(C)C)C(C)C	2487.4	Standard non polar	33892256
1-Hydroxyepiacorone,2TBDMS,isomer #3	CC1CCC2(CC1=O)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)C	2505.1	Semi standard non polar	33892256
1-Hydroxyepiacorone,2TBDMS,isomer #3	CC1CCC2(CC1=O)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)C	2382.0	Standard non polar	33892256
1-Hydroxyepiacorone,2TBDMS,isomer #4	CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O)C(C)C	2564.1	Semi standard non polar	33892256
1-Hydroxyepiacorone,2TBDMS,isomer #4	CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O)C(C)C	2418.4	Standard non polar	33892256
1-Hydroxyepiacorone,2TBDMS,isomer #5	CC1CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O)C(C)C	2532.0	Semi standard non polar	33892256
1-Hydroxyepiacorone,2TBDMS,isomer #5	CC1CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O)C(C)C	2366.0	Standard non polar	33892256
1-Hydroxyepiacorone,3TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)C	2812.3	Semi standard non polar	33892256
1-Hydroxyepiacorone,3TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)C	2639.4	Standard non polar	33892256
1-Hydroxyepiacorone,3TBDMS,isomer #2	CC1CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)C	2753.9	Semi standard non polar	33892256
1-Hydroxyepiacorone,3TBDMS,isomer #2	CC1CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)C	2604.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxyepiacorone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0560-8930000000-2ae10225839ed0e15dd2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxyepiacorone GC-MS (1 TMS) - 70eV, Positive	splash10-0zn9-9081000000-89a1c2eddc24edabaab2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxyepiacorone 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 - 1-Hydroxyepiacorone 10V, Positive-QTOF	splash10-0udi-0290000000-3adeaea74f4efc981625	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxyepiacorone 20V, Positive-QTOF	splash10-0pc0-3950000000-bce02af1549bc738b398	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxyepiacorone 40V, Positive-QTOF	splash10-1000-9300000000-25b1762eee2b2b7058f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxyepiacorone 10V, Negative-QTOF	splash10-0udi-0090000000-15b38908d5d7fffcad2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxyepiacorone 20V, Negative-QTOF	splash10-0udi-0190000000-ded153a4783eea32792a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxyepiacorone 40V, Negative-QTOF	splash10-0avl-9830000000-4106d849b247020804d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxyepiacorone 10V, Negative-QTOF	splash10-0udi-0090000000-96235d738c6453145a08	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxyepiacorone 20V, Negative-QTOF	splash10-0zfr-0790000000-0835d2600dce70059602	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxyepiacorone 40V, Negative-QTOF	splash10-0uy3-1900000000-bbbede130c41fd27fda3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxyepiacorone 10V, Positive-QTOF	splash10-0fri-0790000000-c846442029ee95fc70fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxyepiacorone 20V, Positive-QTOF	splash10-0wmi-3940000000-422b9af14744386e2340	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxyepiacorone 40V, Positive-QTOF	splash10-0006-9200000000-d4785663128c068311a6	2021-09-24	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

FDB002884

KNApSAcK ID

Not Available

Chemspider ID

35013288

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85272666

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1823701

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 1-Hydroxyepiacorone (HMDB0030918)

MOL for HMDB0030918 (1-Hydroxyepiacorone)

3D MOL for HMDB0030918 (1-Hydroxyepiacorone)

3D SDF for HMDB0030918 (1-Hydroxyepiacorone)

3D-SDF for HMDB0030918 (1-Hydroxyepiacorone)

PDB for HMDB0030918 (1-Hydroxyepiacorone)

3D PDB for HMDB0030918 (1-Hydroxyepiacorone)

SMILES for HMDB0030918 (1-Hydroxyepiacorone)

INCHI for HMDB0030918 (1-Hydroxyepiacorone)

Structure for HMDB0030918 (1-Hydroxyepiacorone)

3D Structure for HMDB0030918 (1-Hydroxyepiacorone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra