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Showing metabocard for 3-Methyl-3-buten-2-one (HMDB0031530)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:53 UTC
Update Date2023-02-21 17:20:46 UTC
HMDB IDHMDB0031530
Secondary Accession Numbers
  • HMDB31530
Metabolite Identification
Common Name3-Methyl-3-buten-2-one
Description3-Methyl-3-buten-2-one belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. 3-Methyl-3-buten-2-one has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make 3-methyl-3-buten-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methyl-3-buten-2-one.
Structure
Data?1677000046
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031530 (3-Methyl-3-buten-2-one)

  Mrv0541 05061305592D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
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3D MOL for HMDB0031530 (3-Methyl-3-buten-2-one)

HMDB0031530
     RDKit          3D
3-Methyl-3-buten-2-one
 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.0419    1.2991    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    0.1947    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -0.0440   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -0.8132   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -0.5863   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -1.8699   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    2.0662    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    1.4487    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852   -0.1871    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -0.8729   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    0.8714   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -1.5089   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -0.2484    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    0.2507   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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3D SDF for HMDB0031530 (3-Methyl-3-buten-2-one)

  Mrv0541 05061305592D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031530

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3

> <INCHI_KEY>
ZGHFDIIVVIFNPS-UHFFFAOYSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.447140120729715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-3-en-2-one

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.2581233046666667

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.81544888362608

> <JCHEM_PKA_STRONGEST_BASIC>
-4.608060726059252

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.1996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-buten-2-one, 3-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031530 (3-Methyl-3-buten-2-one)

HMDB0031530
     RDKit          3D
3-Methyl-3-buten-2-one
 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.0419    1.2991    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    0.1947    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -0.0440   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -0.8132   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -0.5863   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -1.8699   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    2.0662    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    1.4487    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852   -0.1871    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -0.8729   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    0.8714   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -1.5089   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -0.2484    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    0.2507   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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PDB for HMDB0031530 (3-Methyl-3-buten-2-one)

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       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    5                                                            
CONECT    4    1    2    5                                                  
CONECT    5    3    4    6                                                  
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031530 (3-Methyl-3-buten-2-one)

COMPND    HMDB0031530
HETATM    1  C1  UNL     1      -0.042   1.299   0.622  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.500   0.195   0.083  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.967  -0.044  -0.097  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.453  -0.813  -0.344  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.907  -0.586  -0.170  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.017  -1.870  -0.860  1.00  0.00           O  
HETATM    7  H1  UNL     1      -0.712   2.066   0.950  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.007   1.449   0.741  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.485  -0.187   0.875  1.00  0.00           H  
HETATM   10  H4  UNL     1      -2.101  -0.873  -0.788  1.00  0.00           H  
HETATM   11  H5  UNL     1      -2.376   0.871  -0.571  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.438  -1.509  -0.439  1.00  0.00           H  
HETATM   13  H7  UNL     1       2.161  -0.248   0.862  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.201   0.251  -0.864  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    4
CONECT    3    9   10   11
CONECT    4    5    6    6
CONECT    5   12   13   14
END
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SMILES for HMDB0031530 (3-Methyl-3-buten-2-one)

CC(=C)C(C)=O
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INCHI for HMDB0031530 (3-Methyl-3-buten-2-one)

InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC5H8O
Average Molecular Weight84.1164
Monoisotopic Molecular Weight84.057514878
IUPAC Name3-methylbut-3-en-2-one
Traditional Name3-buten-2-one, 3-methyl-
CAS Registry Number814-78-8
SMILES
CC(=C)C(C)=O
InChI Identifier
InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3
InChI KeyZGHFDIIVVIFNPS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-branched alpha,beta-unsaturated ketones
Alternative Parents
Substituents
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-54 °CNot Available
Boiling Point97.00 to 99.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility19610 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.561 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008137
KNApSAcK IDC00047666
Chemspider ID12591
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13143
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1046601
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.. .