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Showing metabocard for Allene (HMDB0248153)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:19:27 UTC
Update Date2021-09-26 22:58:17 UTC
HMDB IDHMDB0248153
Secondary Accession NumbersNone
Metabolite Identification
Common NameAllene
DescriptionAllene, also known as 1,2-propadiene or CH2=c=ch2, belongs to the class of organic compounds known as acyclic allenes. These are acyclic hydrocarbons (and by extension, derivatives formed by substitution) having two double bonds from one carbon atom to two others. Allene is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Allene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Allene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Allene 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 HMDB0248153 (Allene)


  Mrv1572004191601152D          

  3  2  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
    0.8250    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
  3  1  2  0  0  0  0
  3  2  2  0  0  0  0
M  END
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3D MOL for HMDB0248153 (Allene)

HMDB0248153
     RDKit          3D
Allene
  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2991    0.0127    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -0.0029   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -0.0123   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548    0.8552    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -0.8176   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    0.4515   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -0.4865    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  1  4  1  0
  1  5  1  0
  3  6  1  0
  3  7  1  0
M  END
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3D SDF for HMDB0248153 (Allene)


  Mrv1572004191601152D          

  3  2  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
    0.8250    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
  3  1  2  0  0  0  0
  3  2  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248153

> <DATABASE_NAME>
hmdb

> <SMILES>
C=C=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H4/c1-3-2/h1-2H2

> <INCHI_KEY>
IYABWNGZIDDRAK-UHFFFAOYSA-N

> <FORMULA>
C3H4

> <MOLECULAR_WEIGHT>
40.065

> <EXACT_MASS>
40.031300129

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.869212368080625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propa-1,2-diene

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.3437309139999998

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
14.2575

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0248153 (Allene)

HMDB0248153
     RDKit          3D
Allene
  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2991    0.0127    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -0.0029   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -0.0123   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548    0.8552    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -0.8176   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    0.4515   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -0.4865    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  1  4  1  0
  1  5  1  0
  3  6  1  0
  3  7  1  0
M  END
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PDB for HMDB0248153 (Allene)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0248153 (Allene)

COMPND    HMDB0248153
HETATM    1  C1  UNL     1       1.299   0.013   0.003  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.000  -0.003  -0.001  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.299  -0.012  -0.005  1.00  0.00           C  
HETATM    4  H1  UNL     1       1.755   0.855   0.474  1.00  0.00           H  
HETATM    5  H2  UNL     1       1.774  -0.818  -0.464  1.00  0.00           H  
HETATM    6  H3  UNL     1      -1.768   0.452  -0.840  1.00  0.00           H  
HETATM    7  H4  UNL     1      -1.762  -0.487   0.833  1.00  0.00           H  
CONECT    1    2    2    4    5
CONECT    2    3    3
CONECT    3    6    7
END
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SMILES for HMDB0248153 (Allene)

C=C=C
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INCHI for HMDB0248153 (Allene)

InChI=1S/C3H4/c1-3-2/h1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2-PropadieneChEBI
CH2=C=ch2ChEBI
DimethylenemethaneChEBI
Propa-1,2-dieneChEBI
PropadieneChEBI
AlleneMeSH
Chemical FormulaC3H4
Average Molecular Weight40.065
Monoisotopic Molecular Weight40.031300129
IUPAC Namepropa-1,2-diene
Traditional Nameallene
CAS Registry NumberNot Available
SMILES
C=C=C
InChI Identifier
InChI=1S/C3H4/c1-3-2/h1-2H2
InChI KeyIYABWNGZIDDRAK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic allenes. These are acyclic hydrocarbons (and by extension, derivatives formed by substitution) having two double bonds from one carbon atom to two others.
KingdomOrganic compounds
Super ClassAllenes
ClassAcyclic allenes
Sub ClassNot Available
Direct ParentAcyclic allenes
Alternative Parents
Substituents
  • Acyclic allene
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • 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
logP1.67ALOGPS
logP1.34ChemAxon
logS-0.14ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.26 m³·mol⁻¹ChemAxon
Polarizability4.87 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]+116.21230932474
DeepCCS[M-H]-114.31730932474
DeepCCS[M-2H]-149.60530932474
DeepCCS[M+Na]+123.79430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AlleneC=C=C421.0Standard polar33892256
AlleneC=C=C317.2Standard non polar33892256
AlleneC=C=C320.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Allene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-a03890232a24e9ebebb62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allene 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 - Allene 10V, Positive-QTOFsplash10-0006-9000000000-63d9ca3884b3acc967bc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allene 20V, Positive-QTOFsplash10-0006-9000000000-63d9ca3884b3acc967bc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allene 40V, Positive-QTOFsplash10-0006-9000000000-63d9ca3884b3acc967bc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allene 10V, Negative-QTOFsplash10-000i-9000000000-5131c7f6efd1c700a3ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allene 20V, Negative-QTOFsplash10-000i-9000000000-5131c7f6efd1c700a3ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allene 40V, Negative-QTOFsplash10-000i-9000000000-5131c7f6efd1c700a3ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allene 10V, Positive-QTOFsplash10-0006-9000000000-5a0f73206eec5978645d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allene 20V, Positive-QTOFsplash10-0006-9000000000-c8fbf4aa3cbac7af5d822021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allene 40V, Positive-QTOFsplash10-000i-9000000000-cbfd80ba85b6e5222d462021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allene 10V, Negative-QTOFsplash10-000i-9000000000-95a8adcff79eebeeb09d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allene 20V, Negative-QTOFsplash10-000i-9000000000-95a8adcff79eebeeb09d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allene 40V, Negative-QTOFsplash10-000i-9000000000-95a8adcff79eebeeb09d2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 IDNot Available
KNApSAcK IDC00000459
Chemspider ID9642
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAllene
METLIN IDNot Available
PubChem Compound10037
PDB IDNot Available
ChEBI ID37601
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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 ]