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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:12:19 UTC
Update Date2022-03-07 02:55:34 UTC
HMDB IDHMDB0037939
Secondary Accession Numbers
  • HMDB37939
Metabolite Identification
Common NameTragopogonsaponin Q
DescriptionTragopogonsaponin Q 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 Tragopogonsaponin Q.
Structure
Data?1563863112
Synonyms
ValueSource
5-Hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidHMDB
Chemical FormulaC56H82O20
Average Molecular Weight1075.2383
Monoisotopic Molecular Weight1074.539945064
IUPAC Name5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry NumberNot Available
SMILES
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1
InChI Identifier
InChI=1S/C56H82O20/c1-51(2)20-21-56(30(22-51)29-13-14-35-53(5)18-17-36(60)52(3,4)34(53)16-19-54(35,6)55(29,7)23-37(56)61)50(69)76-49-46(45(31(59)26-70-49)75-48-44(68)42(66)40(64)33(25-58)73-48)74-38(62)15-10-27-8-11-28(12-9-27)71-47-43(67)41(65)39(63)32(24-57)72-47/h8-13,15,30-37,39-49,57-61,63-68H,14,16-26H2,1-7H3/b15-10+
InChI KeyFHXCKSCAVVICTO-XNTDXEJSSA-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
  • Phenolic glycoside
  • Cinnamic acid or derivatives
  • Cinnamic acid ester
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Beta-hydroxy acid
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Hydroxy acid
  • Oxane
  • Benzenoid
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Acetal
  • Oxacycle
  • Primary alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
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 Solubility0.073 g/LALOGPS
logP2.96ALOGPS
logP2.42ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.89ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area321.28 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity267.72 m³·mol⁻¹ChemAxon
Polarizability115.39 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-353.42330932474
DeepCCS[M+Na]+327.44430932474
AllCCS[M+H]+327.232859911
AllCCS[M+H-H2O]+327.532859911
AllCCS[M+NH4]+326.832859911
AllCCS[M+Na]+326.732859911
AllCCS[M-H]-238.232859911
AllCCS[M+Na-2H]-244.432859911
AllCCS[M+HCOO]-251.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 10V, Positive-QTOFsplash10-0a4j-4000900141-d6c133e30ea412d69a392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 20V, Positive-QTOFsplash10-052b-1200900461-4359a4332d8f5f88ef4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 40V, Positive-QTOFsplash10-052b-1400901730-c9a2bf153968434ae20f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 10V, Negative-QTOFsplash10-0kml-6002901333-62927f21f4cedfae28cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 20V, Negative-QTOFsplash10-0kkc-2214900232-b146f9910ae59792eade2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 40V, Negative-QTOFsplash10-01t9-3915501300-12fc7d45cd61328bd20f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 10V, Negative-QTOFsplash10-00di-9201603000-0abd568256e3c626fc052021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 20V, Negative-QTOFsplash10-0601-9411200203-5431772b6bf0e969ef432021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 40V, Negative-QTOFsplash10-08fs-5900811302-b38b62058d98a7d21de42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 10V, Positive-QTOFsplash10-052b-9601100020-56b4b052b7122cb7dc0f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 20V, Positive-QTOFsplash10-0002-3921200022-6a53fc244140141ce7332021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 40V, Positive-QTOFsplash10-0kdi-3420000009-4ee3fc034d5e9e80352c2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB017108
KNApSAcK IDC00057859
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14827948
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.