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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:40:34 UTC

Update Date

2022-03-07 02:56:51 UTC

HMDB ID

HMDB0041038

Secondary Accession Numbers

HMDB41038

Metabolite Identification

Common Name

Collybial

Description

Collybial belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Collybial 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 collybial a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Collybial.

Structure

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

HMDB0041038
     RDKit          3D
Collybial
 37 39  0  0  0  0  0  0  0  0999 V2000
    3.0227   -0.9660    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -0.1507    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    1.0974    1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -0.9527    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.2072    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.0354   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    1.2676   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466    1.9567   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    1.4321   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252    2.3940   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889    3.6123   -1.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    0.0324   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -0.7742   -2.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -0.6299   -3.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -1.8258   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.8677   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -1.4585    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -1.7289    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.5188    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640   -0.3065    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    1.8600    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    0.7986    2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.5191    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -0.6986    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.0178    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.7870    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -0.8750   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    1.9843   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    1.1576   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    3.0446   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    2.0486   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.0666   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -2.3022   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -2.6215   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -0.7253    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -2.2986    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -1.9644   -0.0302 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  6  2  1  0
 16 12  1  0
 16  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
M  END


  Mrv0541 05061312212D          

 17 19  0  0  0  0            999 V2000
    4.3481    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745    0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -1.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 17 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041038

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C1CC=C(C=O)C1C(=O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O2/c1-14(2)6-11-10(14)5-4-9(8-16)13-12(17)7-15(11,13)3/h4,8,10-11,13H,5-7H2,1-3H3

> <INCHI_KEY>
HMBNCKSBZMIUGA-UHFFFAOYSA-N

> <FORMULA>
C15H20O2

> <MOLECULAR_WEIGHT>
232.3181

> <EXACT_MASS>
232.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.512135510812243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,10,10-trimethyl-4-oxotricyclo[7.2.0.0²,⁵]undec-6-ene-6-carbaldehyde

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.2109839896666674

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.311450193683452

> <JCHEM_PKA_STRONGEST_BASIC>
-4.988224452420422

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
67.1535

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,10,10-trimethyl-4-oxotricyclo[7.2.0.0²,⁵]undec-6-ene-6-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041038
     RDKit          3D
Collybial
 37 39  0  0  0  0  0  0  0  0999 V2000
    3.0227   -0.9660    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -0.1507    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    1.0974    1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -0.9527    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.2072    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.0354   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    1.2676   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466    1.9567   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    1.4321   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252    2.3940   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889    3.6123   -1.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    0.0324   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -0.7742   -2.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -0.6299   -3.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -1.8258   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.8677   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -1.4585    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -1.7289    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.5188    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640   -0.3065    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    1.8600    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    0.7986    2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.5191    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -0.6986    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.0178    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.7870    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -0.8750   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    1.9843   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    1.1576   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    3.0446   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    2.0486   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.0666   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -2.3022   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -2.6215   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -0.7253    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -2.2986    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -1.9644   -0.0302 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  6  2  1  0
 16 12  1  0
 16  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  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       8.116   3.918   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.872   1.754   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.717   4.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.978  -0.172   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.366   0.496   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.952   4.162   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.004   4.162   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.387  -0.464   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.591   0.496   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.708   1.998   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.748   3.202   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.044   2.958   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.248   1.998   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.912   2.958   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.208   3.202   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.616  -1.987   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.486   2.785   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6   11   14                                                       
CONECT    7   12   15                                                       
CONECT    8    9   16                                                       
CONECT    9    4    8   13                                                  
CONECT   10    5   11   14                                                  
CONECT   11    6   10   15                                                  
CONECT   12    7   13   17                                                  
CONECT   13    9   12   15                                                  
CONECT   14    1    2    6   10                                             
CONECT   15    3    7   11   13                                             
CONECT   16    8                                                            
CONECT   17   12                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0041038
HETATM    1  C1  UNL     1       3.023  -0.966   1.174  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.770  -0.151   1.153  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.845   1.097   1.978  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.527  -0.953   1.577  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.201  -0.207   0.504  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.118  -0.035  -0.191  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.147   1.268  -0.883  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.147   1.957  -1.024  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.350   1.432  -1.218  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.425   2.394  -1.314  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.189   3.612  -1.215  1.00  0.00           O  
HETATM   12  C11 UNL     1      -1.751   0.032  -1.349  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.100  -0.774  -2.384  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.848  -0.630  -3.565  1.00  0.00           O  
HETATM   15  C13 UNL     1      -0.892  -1.826  -1.351  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.255  -0.868  -0.257  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.329  -1.458   0.634  1.00  0.00           C  
HETATM   18  H1  UNL     1       2.934  -1.729   0.360  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.190  -1.519   2.118  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.864  -0.307   0.901  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.542   1.860   1.578  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.275   0.799   2.971  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.843   1.519   2.217  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.168  -0.699   2.595  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.601  -2.018   1.344  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.535   0.787   0.903  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.451  -0.875  -0.832  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.821   1.984  -0.326  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.665   1.158  -1.882  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.167   3.045  -0.967  1.00  0.00           H  
HETATM   31  H14 UNL     1      -3.428   2.049  -1.471  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.852  -0.067  -1.428  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.081  -2.302  -1.319  1.00  0.00           H  
HETATM   34  H17 UNL     1      -1.679  -2.622  -1.510  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.801  -0.725   1.295  1.00  0.00           H  
HETATM   36  H19 UNL     1      -1.845  -2.299   1.212  1.00  0.00           H  
HETATM   37  H20 UNL     1      -3.072  -1.964  -0.030  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4    6
CONECT    3   21   22   23
CONECT    4    5   24   25
CONECT    5    6   16   26
CONECT    6    7   27
CONECT    7    8   28   29
CONECT    8    9    9   30
CONECT    9   10   12
CONECT   10   11   11   31
CONECT   12   13   16   32
CONECT   13   14   14   15
CONECT   15   16   33   34
CONECT   16   17
CONECT   17   35   36   37
END

HMDB0041038
     RDKit          3D
Collybial
 37 39  0  0  0  0  0  0  0  0999 V2000
    3.0227   -0.9660    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -0.1507    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    1.0974    1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -0.9527    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.2072    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.0354   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    1.2676   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466    1.9567   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    1.4321   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252    2.3940   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889    3.6123   -1.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    0.0324   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -0.7742   -2.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -0.6299   -3.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -1.8258   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.8677   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -1.4585    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -1.7289    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.5188    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640   -0.3065    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    1.8600    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    0.7986    2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.5191    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -0.6986    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.0178    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.7870    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -0.8750   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    1.9843   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    1.1576   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    3.0446   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    2.0486   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.0666   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -2.3022   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -2.6215   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -0.7253    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -2.2986    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -1.9644   -0.0302 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  6  2  1  0
 16 12  1  0
 16  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,10,10-Trimethyl-4-oxo-tricyclo(7.2.0.0(2.5))undec-6-en-carbaldehyde	MeSH
2,10,10-Trimethyl-4-oxotricyclo[7.2.0.02,5]undec-6-ene-6-carboxaldehyde, 9ci	HMDB
Collybial	MeSH

Chemical Formula

C₁₅H₂₀O₂

Average Molecular Weight

232.3181

Monoisotopic Molecular Weight

232.146329884

IUPAC Name

2,10,10-trimethyl-4-oxotricyclo[7.2.0.0²,⁵]undec-6-ene-6-carbaldehyde

Traditional Name

2,10,10-trimethyl-4-oxotricyclo[7.2.0.0²,⁵]undec-6-ene-6-carbaldehyde

CAS Registry Number

164300-75-8

SMILES

CC1(C)CC2C1CC=C(C=O)C1C(=O)CC21C

InChI Identifier

InChI=1S/C15H20O2/c1-14(2)6-11-10(14)5-4-9(8-16)13-12(17)7-15(11,13)3/h4,8,10-11,13H,5-7H2,1-3H3

InChI Key

HMBNCKSBZMIUGA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041038)
Cell membrane (HMDB: HMDB0041038)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041038)

Source

Exogenous

Exogenous (HMDB: HMDB0041038)

Food

Food (HMDB: HMDB0041038)

Plant (HMDB: HMDB0041038)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Emulsifier (HMDB: HMDB0041038)

Biological role

Nutrient (HMDB: HMDB0041038)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	121 °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	0.1 g/L	ALOGPS
logP	2.74	ALOGPS
logP	2.21	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.15 m³·mol⁻¹	ChemAxon
Polarizability	26.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	153.756	31661259
DarkChem	[M-H]-	148.882	31661259
DeepCCS	[M-2H]-	187.604	30932474
DeepCCS	[M+Na]+	162.716	30932474
AllCCS	[M+H]+	153.1	32859911
AllCCS	[M+H-H2O]+	149.4	32859911
AllCCS	[M+NH4]+	156.6	32859911
AllCCS	[M+Na]+	157.5	32859911
AllCCS	[M-H]-	161.5	32859911
AllCCS	[M+Na-2H]-	161.5	32859911
AllCCS	[M+HCOO]-	161.7	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.	5.13 minutes	32390414
Predicted by Siyang on May 30, 2022	15.4111 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2242.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	459.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	223.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	582.0 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	756.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	73.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1152.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	419.6 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	1422.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	394.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	413.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	366.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	438.3 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	22.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Collybial	CC1(C)CC2C1CC=C(C=O)C1C(=O)CC21C	2460.8	Standard polar	33892256
Collybial	CC1(C)CC2C1CC=C(C=O)C1C(=O)CC21C	1795.3	Standard non polar	33892256
Collybial	CC1(C)CC2C1CC=C(C=O)C1C(=O)CC21C	1852.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Collybial,1TMS,isomer #1	CC1(C)CC2C1CC=C(C=O)C1=C(O[Si](C)(C)C)CC12C	1986.3	Semi standard non polar	33892256
Collybial,1TMS,isomer #1	CC1(C)CC2C1CC=C(C=O)C1=C(O[Si](C)(C)C)CC12C	1928.0	Standard non polar	33892256
Collybial,1TMS,isomer #2	CC1(C)CC2C1CC=C(C=O)C1C(O[Si](C)(C)C)=CC12C	2014.8	Semi standard non polar	33892256
Collybial,1TMS,isomer #2	CC1(C)CC2C1CC=C(C=O)C1C(O[Si](C)(C)C)=CC12C	1876.0	Standard non polar	33892256
Collybial,1TBDMS,isomer #1	CC1(C)CC2C1CC=C(C=O)C1=C(O[Si](C)(C)C(C)(C)C)CC12C	2204.2	Semi standard non polar	33892256
Collybial,1TBDMS,isomer #1	CC1(C)CC2C1CC=C(C=O)C1=C(O[Si](C)(C)C(C)(C)C)CC12C	2180.1	Standard non polar	33892256
Collybial,1TBDMS,isomer #2	CC1(C)CC2C1CC=C(C=O)C1C(O[Si](C)(C)C(C)(C)C)=CC12C	2238.6	Semi standard non polar	33892256
Collybial,1TBDMS,isomer #2	CC1(C)CC2C1CC=C(C=O)C1C(O[Si](C)(C)C(C)(C)C)=CC12C	2081.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Collybial GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f8c-3920000000-d656613a40c6ef13e0e1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Collybial 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 - Collybial 10V, Positive-QTOF	splash10-001i-0090000000-c394fb65f2466731521d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collybial 20V, Positive-QTOF	splash10-05o0-1290000000-e701859c2215ef2daba6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collybial 40V, Positive-QTOF	splash10-0a4i-7910000000-7216c53117908f56d15d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collybial 10V, Negative-QTOF	splash10-001i-0090000000-aa0205170f1dfef91c0a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collybial 20V, Negative-QTOF	splash10-0ue9-0090000000-11afbc0de371da9c2a55	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collybial 40V, Negative-QTOF	splash10-0006-9420000000-ebd1450b583ec14caa45	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collybial 10V, Negative-QTOF	splash10-001i-0090000000-403b175a8d75af9b9dc4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collybial 20V, Negative-QTOF	splash10-0udi-0390000000-6b8d361acd0ca1362ca1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collybial 40V, Negative-QTOF	splash10-0f79-0940000000-89a2c8f2f37a839859a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collybial 10V, Positive-QTOF	splash10-001i-0090000000-dae570fad4ca0cdd9325	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collybial 20V, Positive-QTOF	splash10-056r-0940000000-0f41fea034e88325e8ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collybial 40V, Positive-QTOF	splash10-0f7c-4930000000-0b787ee87659f57365fc	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB020910

KNApSAcK ID

Not Available

Chemspider ID

35015083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85132500

PDB ID

Not Available

ChEBI ID

189928

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1888951

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 Collybial (HMDB0041038)

MOL for HMDB0041038 (Collybial)

3D MOL for HMDB0041038 (Collybial)

3D SDF for HMDB0041038 (Collybial)

3D-SDF for HMDB0041038 (Collybial)

PDB for HMDB0041038 (Collybial)

3D PDB for HMDB0041038 (Collybial)

SMILES for HMDB0041038 (Collybial)

INCHI for HMDB0041038 (Collybial)

Structure for HMDB0041038 (Collybial)

3D Structure for HMDB0041038 (Collybial)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra