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Showing metabocard for Humulene epoxide I (HMDB0038209)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:29:21 UTC
Update Date2022-03-07 02:55:40 UTC
HMDB IDHMDB0038209
Secondary Accession Numbers
  • HMDB38209
Metabolite Identification
Common NameHumulene epoxide I
DescriptionHumulene epoxide I, also known as aethan or methylmethane, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Humulene epoxide I exists in all living organisms, ranging from bacteria to humans. Humulene epoxide I is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Humulene epoxide I.
Structure
Data?1601243788
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038209 (Humulene epoxide I)


  Mrv1652306032000052D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    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  2  1  0  0  0  0
M  END
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3D MOL for HMDB0038209 (Humulene epoxide I)

HMDB0038209
     RDKit          3D
Humulene epoxide I
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.7443    0.0453    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715   -0.0440   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -0.6945   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.1963    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    1.0403   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    0.7567   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -1.0251   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    0.1177    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
M  END
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3D SDF for HMDB0038209 (Humulene epoxide I)


  Mrv1652306032000052D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    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  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038209

> <DATABASE_NAME>
hmdb

> <SMILES>
CC

> <INCHI_IDENTIFIER>
InChI=1S/C2H6/c1-2/h1-2H3

> <INCHI_KEY>
OTMSDBZUPAUEDD-UHFFFAOYSA-N

> <FORMULA>
C2H6

> <MOLECULAR_WEIGHT>
30.069

> <EXACT_MASS>
30.046950192

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
4.464031019314363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethane

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.3528632326666667

> <ALOGPS_LOGS>
0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
11.0042

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0038209 (Humulene epoxide I)

HMDB0038209
     RDKit          3D
Humulene epoxide I
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.7443    0.0453    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715   -0.0440   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -0.6945   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.1963    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    1.0403   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    0.7567   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -1.0251   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    0.1177    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
M  END
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PDB for HMDB0038209 (Humulene epoxide I)

HEADER    PROTEIN                                 03-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for HMDB0038209 (Humulene epoxide I)

COMPND    HMDB0038209
HETATM    1  C1  UNL     1       0.744   0.045   0.061  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.771  -0.044  -0.058  1.00  0.00           C  
HETATM    3  H1  UNL     1       1.254  -0.695  -0.594  1.00  0.00           H  
HETATM    4  H2  UNL     1       0.991  -0.196   1.110  1.00  0.00           H  
HETATM    5  H3  UNL     1       1.129   1.040  -0.201  1.00  0.00           H  
HETATM    6  H4  UNL     1      -1.087   0.757  -0.746  1.00  0.00           H  
HETATM    7  H5  UNL     1      -1.008  -1.025  -0.493  1.00  0.00           H  
HETATM    8  H6  UNL     1      -1.252   0.118   0.922  1.00  0.00           H  
CONECT    1    2    3    4    5
CONECT    2    6    7    8
END
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SMILES for HMDB0038209 (Humulene epoxide I)

CC
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INCHI for HMDB0038209 (Humulene epoxide I)

InChI=1S/C2H6/c1-2/h1-2H3
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Synonyms
ValueSource
AethanChEBI
BimethylChEBI
C2H6ChEBI
CH3-CH3ChEBI
DimethylChEBI
EthanChEBI
Ethyl hydrideChEBI
MethylmethaneChEBI
R-170ChEBI
EthaneHMDB
Chemical FormulaC2H6
Average Molecular Weight30.069
Monoisotopic Molecular Weight30.046950192
IUPAC Nameethane
Traditional Nameethane
CAS Registry Number19888-33-6
SMILES
CC
InChI Identifier
InChI=1S/C2H6/c1-2/h1-2H3
InChI KeyOTMSDBZUPAUEDD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point-182.79 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Boiling Point-88.80 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility60.2 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogP1.810The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0078 g/LALOGPS
logP1.44ALOGPS
logP1.35ChemAxon
logS0.38ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11 m³·mol⁻¹ChemAxon
Polarizability4.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+112.95830932474
DeepCCS[M-H]-111.13230932474
DeepCCS[M-2H]-146.35130932474
DeepCCS[M+Na]+120.05930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Humulene epoxide ICC1395.3Standard polar33892256
Humulene epoxide ICC196.3Standard non polar33892256
Humulene epoxide ICC168.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Humulene epoxide I GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Humulene epoxide I GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide I 10V, Positive-QTOFsplash10-001i-9000000000-f5cb73d9f3aa48d4be432015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide I 20V, Positive-QTOFsplash10-001i-9000000000-f5cb73d9f3aa48d4be432015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide I 40V, Positive-QTOFsplash10-001i-9000000000-f5cb73d9f3aa48d4be432015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide I 10V, Negative-QTOFsplash10-004i-9000000000-6a5dcb252ffd01ad3f352015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide I 20V, Negative-QTOFsplash10-004i-9000000000-6a5dcb252ffd01ad3f352015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide I 40V, Negative-QTOFsplash10-004i-9000000000-6a5dcb252ffd01ad3f352015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide I 10V, Positive-QTOFsplash10-001i-9000000000-d4327713f687465abdcb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide I 20V, Positive-QTOFsplash10-001i-9000000000-d4327713f687465abdcb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide I 40V, Positive-QTOFsplash10-001i-9000000000-d4327713f687465abdcb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide I 10V, Negative-QTOFsplash10-004i-9000000000-7c140cff78fe028977b02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide I 20V, Negative-QTOFsplash10-004i-9000000000-7c140cff78fe028977b02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide I 40V, Negative-QTOFsplash10-004i-9000000000-7c140cff78fe028977b02021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDNot Available
KNApSAcK IDC00012443
Chemspider ID6084
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthane
METLIN IDNot Available
PubChem Compound6324
PDB IDNot Available
ChEBI ID42266
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1242921
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.. .