Record Information
Version1.0
Creation date2010-04-08 22:12:03 UTC
Update date2019-11-26 03:12:13 UTC
Primary IDFDB015793
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHydratopyrrhoxanthinol
DescriptionHydratopyrrhoxanthinol belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on Hydratopyrrhoxanthinol.
CAS Number120416-68-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0017 g/LALOGPS
logP5.8ALOGPS
logP4.71ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)12.9ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity180.91 m³·mol⁻¹ChemAxon
Polarizability69.28 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC37H48O6
IUPAC name(5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]-2,5-dihydrofuran-2-one
InChI IdentifierInChI=1S/C37H48O6/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13-,26-14+,31-19+
InChI KeyNKLWCOIOKXMOKC-FSEXIHCTSA-N
Isomeric SMILESC\C(=C/C=C\C=C\C=C(\C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1\OC(=O)C(\C=C\C2(O)C(C)(C)CC(O)CC2(C)O)=C1
Average Molecular Weight588.7734
Monoisotopic Molecular Weight588.345089268
Classification
Description Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Cyclofarsesane sesquiterpenoid
  • Sesquiterpenoid
  • Cyclohexanol
  • Cyclitol or derivatives
  • 2-furanone
  • Cyclic alcohol
  • Dihydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Enol ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Lactone
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHydratopyrrhoxanthinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-0000290000-a26fbd1c43c94a120ef8Spectrum
Predicted GC-MSHydratopyrrhoxanthinol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-4100049000-9ad5f1c398e30997ee26Spectrum
Predicted GC-MSHydratopyrrhoxanthinol, "Hydratopyrrhoxanthinol,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TMS_3_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TMS_3_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TMS_3_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TMS_3_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TMS_4_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydratopyrrhoxanthinol, TBDMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0005190000-4a3d0f37e1c13731c8222016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0509130000-6a8c879b35901fd9c9b12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi0-0986220000-0724cc8c9b6e8c7fa0f42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0101090000-55aa12e39322541348e72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0123090000-8810b73d4218421e4b7d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-3922140000-a74253ec905a167b9e9d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-b43a8589aaec403c4dad2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002r-0131090000-28916decf9ad14525fac2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05g0-0409320000-302c2b740b779aa40c6c2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uki-0000190000-79cdcf575b8f76a6fadf2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0100290000-0e4cfd248cb1680d151f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007a-0491000000-a6c6d535009dbfb334132021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36842
CRC / DFC (Dictionary of Food Compounds) IDKJD92-G:KJD92-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00023164
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Blue musselExpected but not quantifiedNot AvailableKNAPSACK
Showing 1 to 1 of 1 entries
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.