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Showing metabocard for Methylajoene (HMDB0302194)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:24:51 UTC
Update Date2021-09-23 15:24:52 UTC
HMDB IDHMDB0302194
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylajoene
DescriptionMethylajoene, also known as 1,2-butadien or 1-methylallene, is a member of the class of compounds known as acyclic allenes. Acyclic allenes are acyclic hydrocarbons (and by extension, derivatives formed by substitution) having two double bonds from one carbon atom to two others. Methylajoene can be found in soft-necked garlic, which makes methylajoene a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302194 (Methylajoene)


  Mrv1533007131513272D          

  4  3  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
M  END
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3D MOL for HMDB0302194 (Methylajoene)

HMDB0302194
     RDKit          3D
Methylajoene
 10  9  0  0  0  0  0  0  0  0999 V2000
    2.0144   -0.1019   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.3375    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665    0.6853    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.3305   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    0.0644   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187   -0.5780    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    1.6680    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   -0.7335   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609    0.1464   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -1.1576    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  0
M  END
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3D SDF for HMDB0302194 (Methylajoene)


  Mrv1533007131513272D          

  4  3  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302194

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=C=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3

> <INCHI_KEY>
QNRMTGGDHLBXQZ-UHFFFAOYSA-N

> <FORMULA>
C4H6

> <MOLECULAR_WEIGHT>
54.092

> <EXACT_MASS>
54.046950193

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.867202700094141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
buta-1,2-diene

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.7303659086666663

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
19.930999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-butadiene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302194 (Methylajoene)

HMDB0302194
     RDKit          3D
Methylajoene
 10  9  0  0  0  0  0  0  0  0999 V2000
    2.0144   -0.1019   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.3375    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665    0.6853    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.3305   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    0.0644   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187   -0.5780    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    1.6680    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   -0.7335   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609    0.1464   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -1.1576    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  0
M  END
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PDB for HMDB0302194 (Methylajoene)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    4                                                       
CONECT    4    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0302194 (Methylajoene)

COMPND    HMDB0302194
HETATM    1  C1  UNL     1       2.014  -0.102  -0.006  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.789   0.337   0.123  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.467   0.685   0.229  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.460  -0.331  -0.148  1.00  0.00           C  
HETATM    5  H1  UNL     1       2.456   0.064  -0.950  1.00  0.00           H  
HETATM    6  H2  UNL     1       2.419  -0.578   0.863  1.00  0.00           H  
HETATM    7  H3  UNL     1      -0.616   1.668   0.578  1.00  0.00           H  
HETATM    8  H4  UNL     1      -1.289  -0.733  -1.161  1.00  0.00           H  
HETATM    9  H5  UNL     1      -2.461   0.146  -0.117  1.00  0.00           H  
HETATM   10  H6  UNL     1      -1.385  -1.158   0.590  1.00  0.00           H  
CONECT    1    2    2    5    6
CONECT    2    3    3
CONECT    3    4    7
CONECT    4    8    9   10
END
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SMILES for HMDB0302194 (Methylajoene)

CC=C=C
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INCHI for HMDB0302194 (Methylajoene)

InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-ButadienChEBI
1,2-ButadieneChEBI
1-MethylalleneChEBI
Buta-1,2-dienChEBI
CH2=C=ch-CH3ChEBI
MethylalleneChEBI
Chemical FormulaC4H6
Average Molecular Weight54.092
Monoisotopic Molecular Weight54.046950193
IUPAC Namebuta-1,2-diene
Traditional Name1,2-butadiene
CAS Registry NumberNot Available
SMILES
CC=C=C
InChI Identifier
InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3
InChI KeyQNRMTGGDHLBXQZ-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
Source
ProcessNot Available
Role
Biological role
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
logP2.3ALOGPS
logP1.73ChemAxon
logS0.27ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.93 m³·mol⁻¹ChemAxon
Polarizability6.87 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]+117.730932474
DeepCCS[M-H]-115.80530932474
DeepCCS[M-2H]-151.03430932474
DeepCCS[M+Na]+125.44130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylajoene 10V, Positive-QTOFsplash10-0a4i-9000000000-575539396f92859ee5e42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylajoene 20V, Positive-QTOFsplash10-0a4i-9000000000-4c18655e846923056a712016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylajoene 40V, Positive-QTOFsplash10-0a4i-9000000000-e28579f4c3bd727f2fb32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylajoene 10V, Negative-QTOFsplash10-0udi-9000000000-7031b766ca514dc531b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylajoene 20V, Negative-QTOFsplash10-0udi-9000000000-14ec9b6ecf3e619985552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylajoene 40V, Negative-QTOFsplash10-0udi-9000000000-0d7151bf86191c33e42d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylajoene 10V, Positive-QTOFsplash10-0a4i-9000000000-1924391f943e092b44862021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylajoene 20V, Positive-QTOFsplash10-0a4i-9000000000-a52a614d6d4cd7bbd3da2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylajoene 40V, Positive-QTOFsplash10-0f79-9000000000-96822f6652b8e76c6ff72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylajoene 10V, Negative-QTOFsplash10-0udi-9000000000-0d737e29499be79402072021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylajoene 20V, Negative-QTOFsplash10-0udi-9000000000-0d737e29499be79402072021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylajoene 40V, Negative-QTOFsplash10-0udi-9000000000-0d737e29499be79402072021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB003640
KNApSAcK IDNot Available
Chemspider ID11051
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID39480
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 ReferencesNot Available