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Showing metabocard for Sulcatone (HMDB0035915)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 20:57:49 UTC
Update Date2023-02-21 17:24:57 UTC
HMDB IDHMDB0035915
Secondary Accession Numbers
  • HMDB35915
Metabolite Identification
Common NameSulcatone
DescriptionSulcatone, also known as methylheptenone or fema 2707, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Sulcatone is a very hydrophobic methylketone, practically insoluble in water, and relatively neutral. It exists as a clear, colorless liquid. Sulcatone can be found in all eukaryotes, ranging from yeast to plants to humans. Sulcatone has a musty, apple green-bean, and pear-like taste. and a citrus-like lemongrass odor. It is a volatile oil component of citronella oil, lemon-grass oil and palmarosa oil. Sulcatone is naturally found in bay leaf, blackberry fruit, sour cherries, cloves, ginger and lavender. In insects and animals, it has a role as an alarm or attractant pheromone. In fact, sulcatone is one of a number of mosquito attractants, especially for those species such as Aedes aegypti with the odor receptor gene Or4 (PMID:25391959 ). Sulcatone is secreted by humans in their sweat and is a compound frequently found in human body odors (but in few other mammals). Sulcoatone is used as a pheromone by ferrets, european badgers, red foxes, treefrogs, bedbugs, wasps and butterflies. Sulcatone is one of several ketones found in Cannabis sativa (PMID:6991645 ).
Structure
Data?1677000297
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035915 (Sulcatone)


  Mrv1652303202019012D          

  9  8  0  0  0  0            999 V2000
   -3.1527    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    3.2705    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035915 (Sulcatone)

HMDB0035915
     RDKit          3D
Sulcatone
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.7656   -0.4153    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -0.7652    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -1.8196   -0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    0.2158    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -0.2635   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    0.7558   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    0.3834   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -0.9921    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    1.3739   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -0.8469    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -0.8736    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    0.6706    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    1.1659   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    0.2872    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -1.2575   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -0.2945   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    1.7689   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.2834    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -1.7276   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -1.0998    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965    1.8385    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    2.2392   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    0.9396   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  8 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 HMDB0035915 (Sulcatone)


  Mrv1652303202019012D          

  9  8  0  0  0  0            999 V2000
   -3.1527    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    3.2705    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035915

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3

> <INCHI_KEY>
UHEPJGULSIKKTP-UHFFFAOYSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.1962

> <EXACT_MASS>
126.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.532670844876723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methylhept-5-en-2-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.021961265333334

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.59876414991478

> <JCHEM_PKA_STRONGEST_BASIC>
-7.277827114901278

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.0233

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-5-hepten-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035915 (Sulcatone)

HMDB0035915
     RDKit          3D
Sulcatone
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.7656   -0.4153    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -0.7652    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -1.8196   -0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    0.2158    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -0.2635   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    0.7558   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    0.3834   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -0.9921    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    1.3739   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -0.8469    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -0.8736    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    0.6706    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    1.1659   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    0.2872    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -1.2575   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -0.2945   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    1.7689   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.2834    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -1.7276   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -1.0998    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965    1.8385    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    2.2392   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    0.9396   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  8 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
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PDB for HMDB0035915 (Sulcatone)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -5.885   3.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.551   4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.218   3.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.884   4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.550   3.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.783   4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.117   3.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.551   6.105   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.783   6.105   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    2                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0035915 (Sulcatone)

COMPND    HMDB0035915
HETATM    1  C1  UNL     1       3.766  -0.415   0.810  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.530  -0.765   0.054  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.499  -1.820  -0.540  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.413   0.216   0.085  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.226  -0.264  -0.719  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.867   0.756  -0.656  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.022   0.383  -0.146  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.220  -0.992   0.343  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.121   1.374  -0.072  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.728  -0.847   1.851  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.661  -0.874   0.305  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.896   0.671   0.942  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.801   1.166  -0.288  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.080   0.287   1.145  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.115  -1.257  -0.431  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.550  -0.294  -1.785  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.691   1.769  -1.027  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.448  -1.283   1.113  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.183  -1.728  -0.512  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.240  -1.100   0.766  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.197   1.839   0.944  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.947   2.239  -0.771  1.00  0.00           H  
HETATM   23  H14 UNL     1      -4.100   0.940  -0.372  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7    7   17
CONECT    7    8    9
CONECT    8   18   19   20
CONECT    9   21   22   23
END
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SMILES for HMDB0035915 (Sulcatone)

CC(C)=CCCC(C)=O
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INCHI for HMDB0035915 (Sulcatone)

InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Methyl-5-hepten-2-oneChEBI
6-Methylhept-5-en-2-oneChEBI
MethylheptenoneKegg
2-Methyl-2-hepten-6-oneHMDB
2-Methyl-6-heptenoneHMDB
2-Methyl-6-oxo-2-hepteneHMDB
2-Methylhept-2-en-6-oneHMDB
2-oxo-6-Methylhept-5-eneHMDB
6-Methyl hept-5-en-2-oneHMDB
6-Methyl-5-heptene-2-oneHMDB
6-Methylheptan-5-ene-2-oneHMDB
FEMA 2707HMDB
PrenylacetoneHMDB
6-Methylhept-5-ene-2-oneHMDB
SulcatoneMeSH
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Name6-methylhept-5-en-2-one
Traditional Name6-methyl-5-hepten-2-one
CAS Registry Number110-93-0
SMILES
CC(C)=CCCC(C)=O
InChI Identifier
InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
InChI KeyUHEPJGULSIKKTP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-67 °CNot Available
Boiling Point72.00 to 73.00 °C. @ 18.00 mm HgThe Good Scents Company Information System
Water Solubility3351 /mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP1.947 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.54 g/LALOGPS
logP2.01ALOGPS
logP2.02ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)19.6ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.02 m³·mol⁻¹ChemAxon
Polarizability15.53 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
DarkChem[M+H]+130.05631661259
DarkChem[M-H]-124.97531661259
DeepCCS[M+H]+131.930932474
DeepCCS[M-H]-129.70630932474
DeepCCS[M-2H]-165.81130932474
DeepCCS[M+Na]+140.63130932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+133.132859911
AllCCS[M+Na]+134.232859911
AllCCS[M-H]-130.632859911
AllCCS[M+Na-2H]-133.432859911
AllCCS[M+HCOO]-136.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.28 minutes32390414
Predicted by Siyang on May 30, 202213.0002 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.94 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid23.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1989.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid438.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid163.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid268.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid91.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid423.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid494.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)65.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1062.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid394.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid950.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid336.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid320.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate362.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA413.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water18.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SulcatoneCC(C)=CCCC(C)=O1308.9Standard polar33892256
SulcatoneCC(C)=CCCC(C)=O959.3Standard non polar33892256
SulcatoneCC(C)=CCCC(C)=O974.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sulcatone,1TMS,isomer #1CC(C)=CCC=C(C)O[Si](C)(C)C1184.4Semi standard non polar33892256
Sulcatone,1TMS,isomer #1CC(C)=CCC=C(C)O[Si](C)(C)C1137.6Standard non polar33892256
Sulcatone,1TMS,isomer #2C=C(CCC=C(C)C)O[Si](C)(C)C1139.2Semi standard non polar33892256
Sulcatone,1TMS,isomer #2C=C(CCC=C(C)C)O[Si](C)(C)C1140.9Standard non polar33892256
Sulcatone,1TBDMS,isomer #1CC(C)=CCC=C(C)O[Si](C)(C)C(C)(C)C1391.2Semi standard non polar33892256
Sulcatone,1TBDMS,isomer #1CC(C)=CCC=C(C)O[Si](C)(C)C(C)(C)C1356.9Standard non polar33892256
Sulcatone,1TBDMS,isomer #2C=C(CCC=C(C)C)O[Si](C)(C)C(C)(C)C1354.1Semi standard non polar33892256
Sulcatone,1TBDMS,isomer #2C=C(CCC=C(C)C)O[Si](C)(C)C(C)(C)C1339.7Standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0-84075.432 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAllergic asthma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected and Quantified0-470986.184 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
Associated Disorders and Diseases
Disease References
Asthma
  1. Caldeira M, Perestrelo R, Barros AS, Bilelo MJ, Morete A, Camara JS, Rocha SM: Allergic asthma exhaled breath metabolome: a challenge for comprehensive two-dimensional gas chromatography. J Chromatogr A. 2012 Sep 7;1254:87-97. doi: 10.1016/j.chroma.2012.07.023. Epub 2012 Jul 16. [PubMed:22835687 ]
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004925
KNApSAcK IDC00011400
Chemspider ID9478
KEGG Compound IDC07287
BioCyc IDCPD-7969
BiGG IDNot Available
Wikipedia LinkSulcatone
METLIN IDNot Available
PubChem Compound9862
PDB IDNot Available
ChEBI ID16310
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008311
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.. .