CARAWAY (CARUM CARVI L.) (CHEM004994)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:57:06 UTC
Update Date2016-11-09 01:09:27 UTC
Accession NumberCHEM004994
Identification
Common NameCARAWAY (CARUM CARVI L.)
ClassSmall Molecule
DescriptionKümmel means "caraway" in German. It may refer to:
Contaminant Sources
  • EAFUS Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC26H42O7
Average Molecular Mass466.615 g/mol
Monoisotopic Mass466.293 g/mol
CAS Registry Number977001-27-6
IUPAC Name(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; 1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene; 2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
Traditional Namecarvone; glucose; limonene, (+)-
SMILESCC(=C)C1CCC(C)=CC1.CC(=C)C1CC=C(C)C(=O)C1.[H]C1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI IdentifierInChI=1S/C10H14O.C10H16.C6H12O6/c1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-9(3)5-7-10;7-1-2-3(8)4(9)5(10)6(11)12-2/h4,9H,1,5-6H2,2-3H3;4,10H,1,5-7H2,2-3H3;2-11H,1H2/t;;2-,3-,4+,5-,6?/m..1/s1
InChI KeyYBDWEHBHEOKOOQ-SCRCCMNGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Cyclohexenone
  • Branched unsaturated hydrocarbon
  • Cyclic ketone
  • Ketone
  • Polyol
  • Cycloalkene
  • Cyclic olefin
  • Organic oxygen compound
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Olefin
  • Carbonyl group
  • Hydrocarbon
  • Aliphatic heteromonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility782 g/LALOGPS
logP-2.6ALOGPS
logP-2.9ChemAxon
logS0.64ALOGPS
pKa (Strongest Acidic)11.3ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.92 m³·mol⁻¹ChemAxon
Polarizability16.1 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000900000-bd5d4ff55657fe9851feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000900000-bd5d4ff55657fe9851feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000900000-bd5d4ff55657fe9851feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-d3ff2c0a115465c2cc56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000900000-d3ff2c0a115465c2cc56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0000900000-d3ff2c0a115465c2cc56Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkKümmel
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6850759
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available