Anhydroamarouciaxanthin B (CHEM030564)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:59:31 UTC
Update Date2016-11-09 01:19:06 UTC
Accession NumberCHEM030564
Identification
Common NameAnhydroamarouciaxanthin B
ClassSmall Molecule
DescriptionAnhydroamarouciaxanthin B is found in blue mussel. Anhydroamarouciaxanthin B is a constituent of Mytilus edulis (blue mussel).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(3R)-6',7,7',8-tetradehydro-6',8'-dihydro-3-Hydroxy-3',8'-dioxo-beta,epsilon-caroteneHMDB
6',7,7',8-tetrahydro-6',8'-dihydro-3-Hydroxy-b,e-carotene-3',8'-dioneHMDB
Chemical FormulaC40H50O3
Average Molecular Mass578.823 g/mol
Monoisotopic Mass578.376 g/mol
CAS Registry Number119286-10-1
IUPAC Name(4Z)-4-[(3Z,5E,7Z,9Z,11Z,13E,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-ylidene]-3,5,5-trimethylcyclohex-2-en-1-one
Traditional Name(4Z)-4-[(3Z,5E,7Z,9Z,11Z,13E,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-ylidene]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESC\C(\C=C\C=C(\C)C#CC1=C(C)CC(O)CC1(C)C)=C\C=C/C=C(/C)\C=C\C=C(\C)C(=O)\C=C1/C(C)=CC(=O)CC1(C)C
InChI IdentifierInChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3/b12-11-,17-13+,19-14+,28-15-,29-16-,30-18-,31-20-,37-25+
InChI KeyVLTTXUMXZICUTM-PTOXRNNBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Cyclohexenone
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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 Solubility0.001 g/LALOGPS
logP7.76ALOGPS
logP8.56ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)18.72ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity192.81 m³·mol⁻¹ChemAxon
Polarizability71.07 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
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, Positivesplash10-03di-1100190000-5c5678197d252e38ea40Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-000i-3200129000-4f0f77a67231b63e2b8aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("Anhydroamarouciaxanthin B,1TMS,#1" TMS) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-0021190000-e880a367bf6b3c722201Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0nor-0228950000-36b4dd5554e3870eb28aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0m0t-0124930000-bad7de69c24ab3193dadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000090000-c40fab5dfb3a057c0475Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0101290000-1f46f7eb0250369a75d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03g1-0413390000-38bdd93e5cbc70650effSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004r-0233390000-c06ad8b90a7513044b4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-022c-0056980000-21a5991064991c95f122Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gw1-0579500000-aad38786360f01a09947Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0005090000-0f5a1828f7a585989a05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0127090000-f6b9cef7a6be771b4748Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03ka-0459430000-e8999a59f8605a302e33Spectrum
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 IDHMDB0036911
FooDB IDFDB015875
Phenol Explorer IDNot Available
KNApSAcK IDC00023052
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014309
ChEBI IDNot Available
PubChem Compound ID131752087
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