Aurochrome (CHEM030531)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:57:44 UTC
Update Date2016-11-09 01:19:05 UTC
Accession NumberCHEM030531
Identification
Common NameAurochrome
ClassSmall Molecule
DescriptionAurochrome is found in pepper (c. annuum). Aurochrome is widespread carotenoid.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(3-Methylphthalanilic acidHMDB
2-(((3-Methylphenyl)amino)carbonyl)-benzoic acidHMDB
2-(((3-Methylphenyl)amino)carbonyl)benzoic acidHMDB
2-[[(3-Methylphenyl)amino]carbonyl]-benzoic acidHMDB
3'-Methyl-phthalanilic acidHMDB
3'-Methylphthalanilic acidHMDB
5,8:5',8'-Diepoxy-5,5',8,8'-tetrahydro-b,b-caroteneHMDB
DurasetHMDB
Duraset 20WHMDB
N-(Meta-tolyl)phthalamic acidHMDB
N-m-tHMDB
N-m-Tolylphthalamic acidHMDB
N-m-Tolylphthalaminic acidHMDB
N-Meta-tolylphthalamic acidHMDB
N-Metatolyl phthalamic acidHMDB
PhthalamateHMDB
TomasetHMDB
Tomaset)HMDB
Chemical FormulaC40H56O2
Average Molecular Mass568.871 g/mol
Monoisotopic Mass568.428 g/mol
CAS Registry Number6821-09-6
IUPAC Name2-[(2Z,4E,6E,8Z,10E,12Z,14Z)-15-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran
Traditional Name2-[(2Z,4E,6E,8Z,10E,12Z,14Z)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran
SMILESC\C(\C=C\C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1)=C/C=C\C=C(/C)\C=C/C=C(/C)C1OC2(C)CCCC(C)(C)C2=C1
InChI IdentifierInChI=1S/C40H56O2/c1-29(19-13-21-31(3)33-27-35-37(5,6)23-15-25-39(35,9)41-33)17-11-12-18-30(2)20-14-22-32(4)34-28-36-38(7,8)24-16-26-40(36,10)42-34/h11-14,17-22,27-28,33-34H,15-16,23-26H2,1-10H3/b12-11-,19-13-,20-14+,29-17+,30-18+,31-21-,32-22-
InChI KeyJLFOTJPFBATTLK-KBGQBOCOSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentTetraterpenoids
Alternative Parents
Substituents
  • Tetraterpenoid
  • Benzofuran
  • Dihydrofuran
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Solubility0.00027 g/LALOGPS
logP9.57ALOGPS
logP9.63ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity188.82 m³·mol⁻¹ChemAxon
Polarizability69.21 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udr-1900270000-5571e724fe70c9b8292bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0433090000-a2360c37d2e7d46e2dfaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05ot-0569110000-a7176796e7fb73939501Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01qi-8849300000-b58d6c9bd0e70e7d36deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000090000-7e7d29a52a481b91ba22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0400190000-b8e8f9501d5589698971Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ue9-0911550000-6416baaec857cca02457Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0343290000-59968afdc4a4636f995bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-1292770000-0af63a6b108afb58f349Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-1926310000-8bd7adcdef9e2e5838b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000090000-8e5ca269173a84d6f057Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0003090000-d56adc05c5d3041c37adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-0095130000-e1bebe183b9a0ae90c4eSpectrum
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 IDHMDB0036877
FooDB IDFDB015835
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014290
ChEBI ID176091
PubChem Compound ID131752075
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