Carindone (CHEM031570)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:45:04 UTC
Update Date2016-11-09 01:19:17 UTC
Accession NumberCHEM031570
Identification
Common NameCarindone
ClassSmall Molecule
DescriptionCarindone is found in beverages. Carindone is a constituent of Carissa carandas (karanda).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC31H44O6
Average Molecular Mass512.678 g/mol
Monoisotopic Mass512.314 g/mol
CAS Registry Number38045-62-4
IUPAC Name6,7'-bis(2-hydroxypropan-2-yl)-4,5',8a,9'a-tetramethyl-3,3'a,4',5,6,6',7,7',8,8',8a,9',9'a,9'b-tetradecahydro-1H,3'H-spiro[naphthalene-2,2'-naphtho[1,2-b]furan]-3,3',4'-trione
Traditional Name6,7'-bis(2-hydroxypropan-2-yl)-4,5',8a,9'a-tetramethyl-3'a,5,6,6',7,7',8,8',9',9'b-decahydro-1H-spiro[naphthalene-2,2'-naphtho[1,2-b]furan]-3,3',4'-trione
SMILESCC1=C2CC(CCC2(C)C2OC3(CC4(C)CCC(CC4=C(C)C3=O)C(C)(C)O)C(=O)C2C1=O)C(C)(C)O
InChI IdentifierInChI=1S/C31H44O6/c1-16-21-14-19(28(5,6)36)10-12-30(21,8)26-22(23(16)32)25(34)31(37-26)15-29(7)11-9-18(27(3,4)35)13-20(29)17(2)24(31)33/h18-19,22,26,35-36H,9-15H2,1-8H3
InChI KeySKUVBRVOKSCXDJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Naphthofuran
  • Cyclohexenone
  • 1,3-diketone
  • 3-furanone
  • 1,3-dicarbonyl compound
  • Tertiary alcohol
  • Tetrahydrofuran
  • Ketone
  • Ether
  • Dialkyl ether
  • Oxacycle
  • Organoheterocyclic compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
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 Solubility0.0054 g/LALOGPS
logP3.89ALOGPS
logP4.89ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)11.96ChemAxon
pKa (Strongest Basic)-0.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity142.46 m³·mol⁻¹ChemAxon
Polarizability58.96 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08i1-1020900000-68f8025e36a0471d25f8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0006-3131429000-91a81a04971c9fe7d8cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0020490000-12908c31559e213a6247Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gvx-0011920000-c413e3e9ca61eb03b017Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0032-0190000000-3e26c492a0f7cca45026Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000190000-f890df45f9a509b2c656Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1000590000-311ea6f8644b3edd3ac7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu0-0192830000-324888a2c8995d24ac28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0050910000-e9cf397273e47bba880cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002s-0020900000-28c73a0bda53103ec075Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08ir-0790100000-00f0c65775925cb95cd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000j-0000920000-3ed71afd27d91d0c09bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iki-1003920000-6fb6165794f2dc91d566Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0032-9286600000-186f7f7fd109e81a372bSpectrum
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 IDHMDB0038189
FooDB IDFDB017428
Phenol Explorer IDNot Available
KNApSAcK IDC00012692
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014529
ChEBI ID168592
PubChem Compound ID101316738
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM