Hmdb loader

Showing metabocard for Epoxycampholenic aldehyde (HMDB0036067)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:08:13 UTC
Update Date2022-03-07 02:54:46 UTC
HMDB IDHMDB0036067
Secondary Accession Numbers
  • HMDB36067
Metabolite Identification
Common NameEpoxycampholenic aldehyde
DescriptionEpoxycampholenic 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036067 (Epoxycampholenic aldehyde)

  Mrv0541 05061308522D          

 12 13  0  0  0  0            999 V2000
    2.0560    2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    0.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    1.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036067 (Epoxycampholenic aldehyde)

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
Download

3D SDF for HMDB0036067 (Epoxycampholenic aldehyde)

  Mrv0541 05061308522D          

 12 13  0  0  0  0            999 V2000
    2.0560    2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    0.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    1.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036067

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.734282017792864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.199204852

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.838658233937544

> <JCHEM_PKA_STRONGEST_BASIC>
-4.227628027132521

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
45.9234

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036067 (Epoxycampholenic aldehyde)

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
Download

PDB for HMDB0036067 (Epoxycampholenic aldehyde)

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
Download

3D PDB for HMDB0036067 (Epoxycampholenic aldehyde)

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
Download

SMILES for HMDB0036067 (Epoxycampholenic aldehyde)

CC12OC1CC(CC=O)C2(C)C
Download

INCHI for HMDB0036067 (Epoxycampholenic aldehyde)

InChI=1S/C10H16O2/c1-9(2)7(4-5-11)6-8-10(9,3)12-8/h5,7-8H,4,6H2,1-3H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,2-Trimethyl-6-oxabicyclo[3.1.0]hexane-3-acetaldehyde, 9ciHMDB
Chemical FormulaC10H16O2
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
IUPAC Name2-{1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl}acetaldehyde
Traditional Name2-{1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl}acetaldehyde
CAS Registry Number36789-60-3
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 KeyOSNRGQATWCHICL-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxanes
Sub ClassNot Available
Direct ParentOxanes
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 FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1459 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014898
KNApSAcK IDC00058099
Chemspider ID35014088
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101418270
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1853501
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .