Hmdb loader

Showing metabocard for 1-Octen-3-one (HMDB0031309)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:42:15 UTC
Update Date2023-02-21 17:20:19 UTC
HMDB IDHMDB0031309
Secondary Accession Numbers
  • HMDB31309
Metabolite Identification
Common Name1-Octen-3-one
Description1-Octen-3-one is found in fruits. Mushroom flavour component (shiitake, matsutake). Also present in cranberry, melon, cape gooseberry, peas, potato, mustards, wheat bread, other breads, coriander seed, dill basil varieties and soybean. Contributes to aroma of cooked artichokes (Cynara scolymus) and many other foods Oct-1-en-3-one (CH2=CHC(=O)(CH2)4CH3), also known as 1-octen-3-one, is the odorant that is responsible for the typical metallic smell of metals and blood coming into contact with skin. Oct-1-en-3-one has a strong metallic mushroom-like odor with an odor detection threshold of 0.03 - 1.12 µg/m and it is the main compound responsible for the "smell of metal", followed by decanal (smell: orange skin, flowery) and nonanal (smell: tallowy, fruity). Oct-1-en-3-one is the degradative reduction product of the chemical reaction of skin lipid peroxides and Fe2+. Skin lipid peroxides are formed from skin lipid by oxidation, either enzymatically by lipoxygenases or by air oxygen. Oct-1-en-3-one is a ketone analog of the alkene 1-octene
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031309 (1-Octen-3-one)

  Mrv0541 05061305522D          

  9  8  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    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
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031309 (1-Octen-3-one)

HMDB0031309
     RDKit          3D
1-Octen-3-one
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.7239    1.6781    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    0.5579    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646   -0.3682   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -0.0716   -1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -1.6310   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -1.5662    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -0.8056    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    0.6581   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    1.2462   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    1.9027   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.4019    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    0.3132    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -2.2667    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -2.1603   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -2.6383    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.2822    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -0.8811    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -1.2838   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    1.1484    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    0.9235   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    1.2445    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    2.2889   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    0.5916   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for HMDB0031309 (1-Octen-3-one)

  Mrv0541 05061305522D          

  9  8  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    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
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031309

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3

> <INCHI_KEY>
KLTVSWGXIAYTHO-UHFFFAOYSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.1962

> <EXACT_MASS>
126.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.545641586068422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oct-1-en-3-one

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.8968146573333335

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.747604355765452

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
39.272400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oct-1-en-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031309 (1-Octen-3-one)

HMDB0031309
     RDKit          3D
1-Octen-3-one
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.7239    1.6781    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    0.5579    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646   -0.3682   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -0.0716   -1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -1.6310   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -1.5662    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -0.8056    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    0.6581   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    1.2462   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    1.9027   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.4019    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    0.3132    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -2.2667    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -2.1603   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -2.6383    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.2822    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -0.8811    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -1.2838   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    1.1484    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    0.9235   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    1.2445    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    2.2889   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    0.5916   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

PDB for HMDB0031309 (1-Octen-3-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       1.183  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.851   0.976   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    4    7    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0031309 (1-Octen-3-one)

COMPND    HMDB0031309
HETATM    1  C1  UNL     1       2.724   1.678   0.156  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.133   0.558   0.486  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.665  -0.368  -0.515  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.841  -0.072  -1.741  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.997  -1.631  -0.182  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.235  -1.566   0.640  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.393  -0.806   0.107  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.173   0.658  -0.110  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.488   1.246  -0.642  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.857   1.903  -0.888  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.093   2.402   0.876  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.989   0.313   1.516  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.770  -2.267   0.346  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.707  -2.160  -1.134  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.590  -2.638   0.763  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.008  -1.282   1.717  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.292  -0.881   0.788  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.752  -1.284  -0.843  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.993   1.148   0.877  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.431   0.924  -0.861  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.223   1.244   0.178  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.319   2.289  -0.942  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.878   0.592  -1.448  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4    4    5
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   21   22   23
END
Download

SMILES for HMDB0031309 (1-Octen-3-one)

CCCCCC(=O)C=C
Download

INCHI for HMDB0031309 (1-Octen-3-one)

InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Nonen-3-oneMeSH
1-Octene-3-oneHMDB
Amyl vinyl ketoneHMDB
FEMA 3515HMDB
Oct-1-en-3-oneHMDB
Octen-3-one, 1HMDB
Pentyl vinyl ketoneHMDB
Vinyl amyl ketoneHMDB
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Nameoct-1-en-3-one
Traditional Nameoct-1-en-3-one
CAS Registry Number4312-99-6
SMILES
CCCCCC(=O)C=C
InChI Identifier
InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3
InChI KeyKLTVSWGXIAYTHO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point59.00 to 60.00 °C. @ 16.00 mm HgThe Good Scents Company Information System
Water Solubility895.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.180 (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
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
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 IDFDB003365
KNApSAcK IDC00052580
Chemspider ID55282
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOct-1-en-3-one
METLIN IDNot Available
PubChem Compound61346
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1027981
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.. .