Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:06:15 UTC
Update Date2022-03-07 02:55:07 UTC
HMDB IDHMDB0036918
Secondary Accession Numbers
  • HMDB36918
Metabolite Identification
Common NameIsomytiloxanthin
DescriptionIsomytiloxanthin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Isomytiloxanthin.
Structure
Data?1563862949
Synonyms
ValueSource
(3'r,5R,6R)-7,8-didehydro-5',6',7',8'-tetrahydro-3',8'-dioxo-beta,beta-Carotene-3,6'-diolHMDB
7,8-didehydro-5',6',7',8'-tetrahydro-3,6'-Dihydroxy-b,b-carotene-3,8-dioneHMDB
Chemical FormulaC40H54O4
Average Molecular Weight598.8544
Monoisotopic Molecular Weight598.402210216
IUPAC Name4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,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-yl]-3,3,5-trimethylcyclohexan-1-one
Traditional Name4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,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-yl]-3,3,5-trimethylcyclohexan-1-one
CAS Registry Number50906-60-0
SMILES
CC1CC(=O)CC(C)(C)C1(O)CC(=O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C
InChI Identifier
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13-,19-14-,28-15-,29-16+,30-18-,31-20+
InChI KeyBNDHJHDWBOVXQE-DUUAFRJNSA-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
  • B'-hydroxy-alpha,beta-unsaturated-ketone
  • Beta-hydroxy ketone
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Acryloyl-group
  • Cyclic alcohol
  • Alpha,beta-unsaturated ketone
  • Enone
  • Tertiary alcohol
  • Cyclic ketone
  • Ketone
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP6.97ALOGPS
logP7.72ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)13.97ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity192.46 m³·mol⁻¹ChemAxon
Polarizability72.78 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+255.12630932474
DeepCCS[M-H]-253.30130932474
DeepCCS[M-2H]-286.54330932474
DeepCCS[M+Na]+260.73230932474
AllCCS[M+H]+261.132859911
AllCCS[M+H-H2O]+259.632859911
AllCCS[M+NH4]+262.632859911
AllCCS[M+Na]+263.032859911
AllCCS[M-H]-239.632859911
AllCCS[M+Na-2H]-244.232859911
AllCCS[M+HCOO]-249.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsomytiloxanthinCC1CC(=O)CC(C)(C)C1(O)CC(=O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C6316.4Standard polar33892256
IsomytiloxanthinCC1CC(=O)CC(C)(C)C1(O)CC(=O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C4729.6Standard non polar33892256
IsomytiloxanthinCC1CC(=O)CC(C)(C)C1(O)CC(=O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C4765.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isomytiloxanthin,1TMS,isomer #1CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C)C(C)CC(=O)CC2(C)C)C(C)(C)CC(O)C14795.9Semi standard non polar33892256
Isomytiloxanthin,1TMS,isomer #2CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)CC(=O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C14767.5Semi standard non polar33892256
Isomytiloxanthin,1TMS,isomer #3CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)CC(O[Si](C)(C)C)=CC2(C)C)C(C)(C)CC(O)C14751.6Semi standard non polar33892256
Isomytiloxanthin,1TMS,isomer #4CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)C=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)C14826.1Semi standard non polar33892256
Isomytiloxanthin,1TMS,isomer #5CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)CC(=O)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C14729.1Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #1CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C)C(C)CC(=O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C14719.6Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #2CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)CC(=O)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C14686.8Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #3CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC2(C)C)C(C)(C)CC(O)C14693.5Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #4CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)C14739.0Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #5CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)CC(=O)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14630.4Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #6CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)CC(O[Si](C)(C)C)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C14647.8Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #7CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)C=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C14710.9Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #8CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)CC(O[Si](C)(C)C)=CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C14588.4Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #9CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)C=C(O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C14638.6Semi standard non polar33892256
Isomytiloxanthin,3TMS,isomer #1CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)CC(=O)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14594.8Semi standard non polar33892256
Isomytiloxanthin,3TMS,isomer #1CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)CC(=O)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14581.1Standard non polar33892256
Isomytiloxanthin,3TMS,isomer #2CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C14616.3Semi standard non polar33892256
Isomytiloxanthin,3TMS,isomer #2CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C14500.6Standard non polar33892256
Isomytiloxanthin,3TMS,isomer #3CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C14667.1Semi standard non polar33892256
Isomytiloxanthin,3TMS,isomer #3CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C14503.2Standard non polar33892256
Isomytiloxanthin,3TMS,isomer #4CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C14551.7Semi standard non polar33892256
Isomytiloxanthin,3TMS,isomer #4CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C14549.9Standard non polar33892256
Isomytiloxanthin,3TMS,isomer #5CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C14603.5Semi standard non polar33892256
Isomytiloxanthin,3TMS,isomer #5CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C14551.8Standard non polar33892256
Isomytiloxanthin,3TMS,isomer #6CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)CC(O[Si](C)(C)C)=CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14498.5Semi standard non polar33892256
Isomytiloxanthin,3TMS,isomer #6CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)CC(O[Si](C)(C)C)=CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14546.9Standard non polar33892256
Isomytiloxanthin,3TMS,isomer #7CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)C=C(O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14550.0Semi standard non polar33892256
Isomytiloxanthin,3TMS,isomer #7CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)C=C(O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14545.6Standard non polar33892256
Isomytiloxanthin,4TMS,isomer #1CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14480.1Semi standard non polar33892256
Isomytiloxanthin,4TMS,isomer #1CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14530.6Standard non polar33892256
Isomytiloxanthin,4TMS,isomer #2CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14521.5Semi standard non polar33892256
Isomytiloxanthin,4TMS,isomer #2CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14534.9Standard non polar33892256
Isomytiloxanthin,1TBDMS,isomer #1CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC2(C)C)C(C)(C)CC(O)C15008.9Semi standard non polar33892256
Isomytiloxanthin,1TBDMS,isomer #2CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)CC(=O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C15001.6Semi standard non polar33892256
Isomytiloxanthin,1TBDMS,isomer #3CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)C(C)(C)CC(O)C14985.0Semi standard non polar33892256
Isomytiloxanthin,1TBDMS,isomer #4CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)C15048.3Semi standard non polar33892256
Isomytiloxanthin,1TBDMS,isomer #5CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)CC(=O)CC2(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C14946.5Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #1CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C15192.4Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #2CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC2(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C15145.6Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #3CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)C(C)(C)CC(O)C15163.3Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #4CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)C15202.2Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #5CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)CC(=O)CC2(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C15097.7Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #6CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C15125.2Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #7CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C15182.6Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #8CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C15044.4Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #9CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C15095.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-5200390000-3bceabb917401a1d351c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-3010119000-75605dfc704432be70cd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 10V, Positive-QTOFsplash10-01q9-0100490000-45298bd58ca3863e6fdf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 20V, Positive-QTOFsplash10-03fr-0454950000-0d1a2c3d9b9d7a2f33ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 40V, Positive-QTOFsplash10-0r29-4986610000-353e579e8d279f05acbb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 10V, Negative-QTOFsplash10-0002-0200290000-94c8d848637baee78dc52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 20V, Negative-QTOFsplash10-0fba-0901780000-f87e536ca8468ea69a1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 40V, Negative-QTOFsplash10-0ugu-7803960000-15bdfe9255abe03ea1aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 10V, Positive-QTOFsplash10-0532-0101390000-812e3b871d41c72cd9332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 20V, Positive-QTOFsplash10-03di-1221890000-2f42d20514b57e9525192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 40V, Positive-QTOFsplash10-0005-8838910000-7ede3d0a5c7137ca4f242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 10V, Negative-QTOFsplash10-0002-0301190000-94faa46a5357175b20032021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 20V, Negative-QTOFsplash10-0kbn-0802980000-dd6b4af73cef23c5ef812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 40V, Negative-QTOFsplash10-055r-3659150000-5d41eb6cfada3eedeb8d2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015883
KNApSAcK IDC00023054
Chemspider ID35014315
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752091
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  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. [PubMed:16902246 ]
  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. [PubMed:17374880 ]
  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. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.