Violaxanthin linoleate linolenate (CHEM026346)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:56:15 UTC
Update Date2016-11-09 01:18:15 UTC
Accession NumberCHEM026346
Identification
Common NameViolaxanthin linoleate linolenate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1R,3S,6S)-1,5,5-Trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acidGenerator
Violaxanthin linoleic acid linolenic acidGenerator
Chemical FormulaC76H114O6
Average Molecular Mass1123.715 g/mol
Monoisotopic Mass1122.862 g/mol
CAS Registry NumberNot Available
IUPAC Name(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H]1C[C@@]2(C)O[C@@]2(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@@H](OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)CC3(C)C)C(C)(C)C1
InChI IdentifierInChI=1S/C76H114O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-53-69(77)79-67-59-71(7,8)75(73(11,61-67)81-75)57-55-65(5)51-45-49-63(3)47-43-44-48-64(4)50-46-52-66(6)56-58-76-72(9,10)60-68(62-74(76,12)82-76)80-70(78)54-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h15,17,21-24,27-30,43-52,55-58,67-68H,13-14,16,18-20,25-26,31-42,53-54,59-62H2,1-12H3/b17-15-,23-21-,24-22-,29-27-,30-28-,44-43+,49-45+,50-46+,57-55+,58-56+,63-47+,64-48+,65-51+,66-52+/t67-,68-,73+,74+,75-,76-/m0/s1
InChI KeyXTQLPSFUMDUTBI-COOCWZOPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentXanthophylls
Alternative Parents
Substituents
  • Xanthophyll
  • Octadecanoid
  • Fatty acid ester
  • Oxepane
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Dialkyl ether
  • Oxirane
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • 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 Solubility1.8e-05 g/LALOGPS
logP11.02ALOGPS
logP21.07ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area77.66 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity363.5 m³·mol⁻¹ChemAxon
Polarizability143.81 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03ka-0690418060-542196778d1efed756bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dm-0190317160-af9997d36ba1278e1bbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-0050119030-89026e125e3247b7f596Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0920100040-531baaf82bb2fab99d2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03mi-0490020080-428a5c146ca09dff7875Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gvk-4690080061-56e81ef2fb12309581f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900020050-85ce34b14d20c31eeacaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05bb-4913137313-3eba9b4be2d923927ca6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-9120003301-ab13f58067da0d1ca8f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000020-6a6560885d7f38316a61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-1960311010-3167b336e7661f69e71cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004r-9585201001-9da6f75a7cc476f9bc49Spectrum
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 IDHMDB0303015
FooDB IDFDB007295
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID59696429
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available