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Showing metabocard for Propylene (HMDB0256839)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:25:41 UTC
Update Date2021-09-26 23:12:48 UTC
HMDB IDHMDB0256839
Secondary Accession NumbersNone
Metabolite Identification
Common NamePropylene
DescriptionPropene, also known as 1-propylene or CH2=ch-CH3, belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Propene is found, on average, in the highest concentration within soft-necked garlics (Allium sativum L. var. sativum). This could make propene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Propene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propylene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propylene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256839 (Propylene)


  Mrv1652307232022252D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
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3D MOL for HMDB0256839 (Propylene)

HMDB0256839
     RDKit          3D
Propylene
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.0088   -0.5256    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    0.3707    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886    0.1602   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -0.2773    1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -1.4684    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    1.3333    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    0.3141   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    0.9193   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.8263   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
M  END
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3D SDF for HMDB0256839 (Propylene)


  Mrv1652307232022252D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256839

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3

> <INCHI_KEY>
QQONPFPTGQHPMA-UHFFFAOYSA-N

> <FORMULA>
C3H6

> <MOLECULAR_WEIGHT>
42.0797

> <EXACT_MASS>
42.046950192

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
5.538692685364799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-1-ene

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.493443911333333

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
15.6493

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256839 (Propylene)

HMDB0256839
     RDKit          3D
Propylene
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.0088   -0.5256    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    0.3707    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886    0.1602   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -0.2773    1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -1.4684    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    1.3333    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    0.3141   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    0.9193   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.8263   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
M  END
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PDB for HMDB0256839 (Propylene)

HEADER    PROTEIN                                 23-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUL-20         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0256839 (Propylene)

COMPND    HMDB0256839
HETATM    1  C1  UNL     1       1.009  -0.526   0.789  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.134   0.371   0.375  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.789   0.160  -0.767  1.00  0.00           C  
HETATM    4  H1  UNL     1       1.634  -0.277   1.628  1.00  0.00           H  
HETATM    5  H2  UNL     1       1.057  -1.468   0.266  1.00  0.00           H  
HETATM    6  H3  UNL     1       0.050   1.333   0.871  1.00  0.00           H  
HETATM    7  H4  UNL     1      -1.843   0.314  -0.398  1.00  0.00           H  
HETATM    8  H5  UNL     1      -0.537   0.919  -1.539  1.00  0.00           H  
HETATM    9  H6  UNL     1      -0.715  -0.826  -1.224  1.00  0.00           H  
CONECT    1    2    2    4    5
CONECT    2    3    6
CONECT    3    7    8    9
END
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SMILES for HMDB0256839 (Propylene)

CC=C
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INCHI for HMDB0256839 (Propylene)

InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-PropeneChEBI
1-PropyleneChEBI
CH2=ch-CH3ChEBI
MethyletheneChEBI
MethylethyleneChEBI
PropyleneChEBI
R-1270ChEBI
IsopropylideneMeSH
Chemical FormulaC3H6
Average Molecular Weight42.0797
Monoisotopic Molecular Weight42.046950192
IUPAC Nameprop-1-ene
Traditional Namepropylene
CAS Registry NumberNot Available
SMILES
CC=C
InChI Identifier
InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
InChI KeyQQONPFPTGQHPMA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.68ALOGPS
logP1.49ChemAxon
logS-1.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.65 m³·mol⁻¹ChemAxon
Polarizability5.54 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]+115.90630932474
DeepCCS[M-H]-114.05830932474
DeepCCS[M-2H]-149.37330932474
DeepCCS[M+Na]+123.21330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PropyleneCC=C382.8Standard polar33892256
PropyleneCC=C286.4Standard non polar33892256
PropyleneCC=C296.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Propylene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-68f3f433b21d56c1636f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propylene 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 - Propylene 10V, Positive-QTOFsplash10-0006-9000000000-1aae9835c281eac266522016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene 20V, Positive-QTOFsplash10-0006-9000000000-63985651310ecedbc59d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene 40V, Positive-QTOFsplash10-004l-9000000000-3d853b8a6465e971d1b72016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene 10V, Negative-QTOFsplash10-0006-9000000000-9e2a1dc0ca2b4aaa0ce92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene 20V, Negative-QTOFsplash10-0006-9000000000-c1105b5989105a57f3ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylene 40V, Negative-QTOFsplash10-0006-9000000000-2da0c2782857e1766f5a2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003663
KNApSAcK IDC00029334
Chemspider ID7954
KEGG Compound IDC11505
BioCyc IDPROPENE
BiGG IDNot Available
Wikipedia LinkPropene
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID16052
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1278941
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]