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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:08:13 UTC

Update Date

2022-03-07 02:54:46 UTC

HMDB ID

HMDB0036067

Secondary Accession Numbers

HMDB36067

Metabolite Identification

Common Name

Epoxycampholenic aldehyde

Description

Epoxycampholenic aldehyde belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Epoxycampholenic aldehyde has been detected, but not quantified in, fruits. This could make epoxycampholenic aldehyde a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Epoxycampholenic aldehyde.

Structure

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

HMDB0036067
     RDKit          3D
Epoxycampholenic aldehyde
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.3621   -1.7289   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -0.4230    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -0.6664    1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848    0.4697    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -0.1175   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   -1.2993   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -1.7314    1.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    1.6748   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    0.9302   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    0.6497   -1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    0.4286   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    1.4137    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463   -1.9050   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -1.8448   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -2.6060    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -0.1586    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -1.7553    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -0.3364    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    0.9182    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -0.3871   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    0.6706   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -1.8456   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    2.0428   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    2.4859   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    0.1189   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    0.9741    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    1.6396    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    2.3883    0.3101 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  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11  2  1  0
 11  9  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END

HMDB0036067
     RDKit          3D
Epoxycampholenic aldehyde
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.3621   -1.7289   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -0.4230    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -0.6664    1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848    0.4697    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -0.1175   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   -1.2993   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -1.7314    1.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    1.6748   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    0.9302   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    0.6497   -1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    0.4286   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    1.4137    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463   -1.9050   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -1.8448   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -2.6060    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -0.1586    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -1.7553    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -0.3364    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    0.9182    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -0.3871   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    0.6706   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -1.8456   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    2.0428   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    2.4859   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    0.1189   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    0.9741    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    1.6396    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    2.3883    0.3101 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  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11  2  1  0
 11  9  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  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       3.838   4.217   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.878   4.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.413   4.378   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.949   2.201   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.719   0.867   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.504   0.955   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.409   2.201   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.040   1.431   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.504   3.447   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.040   2.971   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.259   0.867   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.294   2.201   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5    7                                                       
CONECT    5    4   11                                                       
CONECT    6    7    8                                                       
CONECT    7    4    6    9                                                  
CONECT    8    6   10   12                                                  
CONECT    9    1    2    7   10                                             
CONECT   10    3    8    9   12                                             
CONECT   11    5                                                            
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

COMPND    HMDB0036067
HETATM    1  C1  UNL     1      -0.362  -1.729  -0.476  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.405  -0.423   0.199  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.541  -0.666   1.696  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.785   0.470   0.016  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.954  -0.117  -0.688  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.530  -1.299  -0.020  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.082  -1.731   1.022  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.224   1.675  -0.780  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.787   0.930  -1.549  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.045   0.650  -1.462  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.532   0.429  -0.280  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.012   1.414   0.728  1.00  0.00           C  
HETATM   13  H1  UNL     1       0.446  -1.905  -1.182  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.317  -1.845  -1.071  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.400  -2.606   0.235  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.252  -0.159   2.288  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.508  -1.755   1.862  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.559  -0.336   2.003  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.143   0.918   0.968  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.778  -0.387  -1.743  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.755   0.671  -0.682  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.386  -1.846  -0.422  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.035   2.043  -1.442  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.087   2.486  -0.152  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.245   0.119  -2.134  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.915   0.974   1.212  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.313   1.640   1.542  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.341   2.388   0.310  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   11
CONECT    3   16   17   18
CONECT    4    5    8   19
CONECT    5    6   20   21
CONECT    6    7    7   22
CONECT    8    9   23   24
CONECT    9   10   11   25
CONECT   10   11
CONECT   11   12
CONECT   12   26   27   28
END

HMDB0036067
     RDKit          3D
Epoxycampholenic aldehyde
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.3621   -1.7289   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -0.4230    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -0.6664    1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848    0.4697    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -0.1175   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   -1.2993   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -1.7314    1.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    1.6748   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    0.9302   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    0.6497   -1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    0.4286   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    1.4137    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463   -1.9050   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -1.8448   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -2.6060    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -0.1586    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -1.7553    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -0.3364    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    0.9182    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -0.3871   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    0.6706   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -1.8456   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    2.0428   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    2.4859   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    0.1189   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    0.9741    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    1.6396    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    2.3883    0.3101 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  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11  2  1  0
 11  9  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,2-Trimethyl-6-oxabicyclo[3.1.0]hexane-3-acetaldehyde, 9ci	HMDB

Chemical Formula

C₁₀H₁₆O₂

Average Molecular Weight

168.2328

Monoisotopic Molecular Weight

168.115029756

IUPAC Name

2-{1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl}acetaldehyde

Traditional Name

2-{1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl}acetaldehyde

CAS Registry Number

36789-60-3

SMILES

CC12OC1CC(CC=O)C2(C)C

InChI Identifier

InChI=1S/C10H16O2/c1-9(2)7(4-5-11)6-8-10(9,3)12-8/h5,7-8H,4,6H2,1-3H3

InChI Key

OSNRGQATWCHICL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Alpha-hydrogen aldehyde
Oxacycle
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036067)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036067)

Source

Endogenous

Endogenous (HMDB: HMDB0036067)

Plant

Plant (HMDB: HMDB0036067)

Exogenous

Food

Food (HMDB: HMDB0036067)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036067)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036067)

Nutrient

Nutrient (HMDB: HMDB0036067)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036067)

Emulsifier (HMDB: HMDB0036067)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1459 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	1 g/L	ALOGPS
logP	2.39	ALOGPS
logP	1.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	14.84	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.92 m³·mol⁻¹	ChemAxon
Polarizability	18.73 Å³	ChemAxon
Number of Rings	2	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]+	137.734	31661259
DarkChem	[M-H]-	132.89	31661259
DeepCCS	[M-2H]-	172.48	30932474
DeepCCS	[M+Na]+	148.018	30932474
AllCCS	[M+H]+	137.0	32859911
AllCCS	[M+H-H2O]+	132.8	32859911
AllCCS	[M+NH4]+	140.8	32859911
AllCCS	[M+Na]+	141.9	32859911
AllCCS	[M-H]-	141.2	32859911
AllCCS	[M+Na-2H]-	142.2	32859911
AllCCS	[M+HCOO]-	143.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epoxycampholenic aldehyde	CC12OC1CC(CC=O)C2(C)C	1836.2	Standard polar	33892256
Epoxycampholenic aldehyde	CC12OC1CC(CC=O)C2(C)C	1162.6	Standard non polar	33892256
Epoxycampholenic aldehyde	CC12OC1CC(CC=O)C2(C)C	1251.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epoxycampholenic aldehyde,1TMS,isomer #1	CC1(C)C(C=CO[Si](C)(C)C)CC2OC21C	1394.9	Semi standard non polar	33892256
Epoxycampholenic aldehyde,1TMS,isomer #1	CC1(C)C(C=CO[Si](C)(C)C)CC2OC21C	1313.1	Standard non polar	33892256
Epoxycampholenic aldehyde,1TBDMS,isomer #1	CC1(C)C(C=CO[Si](C)(C)C(C)(C)C)CC2OC21C	1632.2	Semi standard non polar	33892256
Epoxycampholenic aldehyde,1TBDMS,isomer #1	CC1(C)C(C=CO[Si](C)(C)C(C)(C)C)CC2OC21C	1570.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epoxycampholenic aldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-0mmm-9500000000-c07fa3df14a552cf4840	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epoxycampholenic aldehyde 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 - Epoxycampholenic aldehyde 10V, Positive-QTOF	splash10-014i-0900000000-5d34764199e2ba321947	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxycampholenic aldehyde 20V, Positive-QTOF	splash10-0gb9-4900000000-b2ec595bd3ced5339fc7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxycampholenic aldehyde 40V, Positive-QTOF	splash10-066u-9000000000-cd699fa85a24eec58351	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxycampholenic aldehyde 10V, Negative-QTOF	splash10-014i-0900000000-810648248722a9bf91c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxycampholenic aldehyde 20V, Negative-QTOF	splash10-014i-1900000000-7956bd9fae7ad02316b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxycampholenic aldehyde 40V, Negative-QTOF	splash10-0006-9600000000-b68eba4f741a4146e76f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxycampholenic aldehyde 10V, Positive-QTOF	splash10-0lk9-0900000000-ead44a6c5bbcb67bec29	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxycampholenic aldehyde 20V, Positive-QTOF	splash10-0api-9500000000-bf1fbe9aa1202099689a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxycampholenic aldehyde 40V, Positive-QTOF	splash10-00o9-9000000000-7ecb2db43fdf41b45dfa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxycampholenic aldehyde 10V, Negative-QTOF	splash10-016r-0900000000-0eda372bac5f597d8c10	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxycampholenic aldehyde 20V, Negative-QTOF	splash10-014i-0900000000-108c2867d8f74c2eb2f0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxycampholenic aldehyde 40V, Negative-QTOF	splash10-0006-9300000000-61d9e5b291a3e7c72183	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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

FDB014898

KNApSAcK ID

C00058099

Chemspider ID

35014088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101418270

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1853501

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 Epoxycampholenic aldehyde (HMDB0036067)

MOL for HMDB0036067 (Epoxycampholenic aldehyde)

3D MOL for HMDB0036067 (Epoxycampholenic aldehyde)

3D SDF for HMDB0036067 (Epoxycampholenic aldehyde)

3D-SDF for HMDB0036067 (Epoxycampholenic aldehyde)

PDB for HMDB0036067 (Epoxycampholenic aldehyde)

3D PDB for HMDB0036067 (Epoxycampholenic aldehyde)

SMILES for HMDB0036067 (Epoxycampholenic aldehyde)

INCHI for HMDB0036067 (Epoxycampholenic aldehyde)

Structure for HMDB0036067 (Epoxycampholenic aldehyde)

3D Structure for HMDB0036067 (Epoxycampholenic aldehyde)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra