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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:07:09 UTC
Update Date2022-03-07 02:55:07 UTC
HMDB IDHMDB0036931
Secondary Accession Numbers
  • HMDB36931
Metabolite Identification
Common NameTatridin B
DescriptionTatridin B 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 Tatridin B.
Structure
Data?1563862951
Synonyms
ValueSource
1b-Hydroxy-1-desoxotamirinHMDB
Taridin bHMDB
1-Epi-tatridin bMeSH
Chemical FormulaC15H20O4
Average Molecular Weight264.3169
Monoisotopic Molecular Weight264.136159128
IUPAC Name4,9-dihydroxy-6-methyl-3,10-dimethylidene-2H,3H,3aH,4H,7H,8H,9H,10H,11H,11aH-cyclodeca[b]furan-2-one
Traditional Name4,9-dihydroxy-6-methyl-3,10-dimethylidene-3aH,4H,7H,8H,9H,11H,11aH-cyclodeca[b]furan-2-one
CAS Registry Number41653-76-3
SMILES
C\C1=C\C(O)C2C(CC(=C)C(O)CC1)OC(=O)C2=C
InChI Identifier
InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6-
InChI KeyKNEQPJSDSYNUHP-VURMDHGXSA-N
Chemical Taxonomy
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
  • Germacrane sesquiterpenoid
  • Sesquiterpenoid
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1019 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.05 g/LALOGPS
logP0.78ALOGPS
logP1.3ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)6.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity71.96 m³·mol⁻¹ChemAxon
Polarizability28 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+163.66531661259
DarkChem[M-H]-152.44231661259
DeepCCS[M+H]+164.79530932474
DeepCCS[M-H]-162.43730932474
DeepCCS[M-2H]-195.32330932474
DeepCCS[M+Na]+170.88830932474
AllCCS[M+H]+163.832859911
AllCCS[M+H-H2O]+160.132859911
AllCCS[M+NH4]+167.232859911
AllCCS[M+Na]+168.232859911
AllCCS[M-H]-164.332859911
AllCCS[M+Na-2H]-164.532859911
AllCCS[M+HCOO]-164.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tatridin BC\C1=C\C(O)C2C(CC(=C)C(O)CC1)OC(=O)C2=C3161.3Standard polar33892256
Tatridin BC\C1=C\C(O)C2C(CC(=C)C(O)CC1)OC(=O)C2=C2254.1Standard non polar33892256
Tatridin BC\C1=C\C(O)C2C(CC(=C)C(O)CC1)OC(=O)C2=C2449.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tatridin B,1TMS,isomer #1C=C1CC2OC(=O)C(=C)C2C(O[Si](C)(C)C)/C=C(/C)CCC1O2258.8Semi standard non polar33892256
Tatridin B,1TMS,isomer #2C=C1CC2OC(=O)C(=C)C2C(O)/C=C(/C)CCC1O[Si](C)(C)C2271.8Semi standard non polar33892256
Tatridin B,2TMS,isomer #1C=C1CC2OC(=O)C(=C)C2C(O[Si](C)(C)C)/C=C(/C)CCC1O[Si](C)(C)C2297.8Semi standard non polar33892256
Tatridin B,1TBDMS,isomer #1C=C1CC2OC(=O)C(=C)C2C(O[Si](C)(C)C(C)(C)C)/C=C(/C)CCC1O2480.6Semi standard non polar33892256
Tatridin B,1TBDMS,isomer #2C=C1CC2OC(=O)C(=C)C2C(O)/C=C(/C)CCC1O[Si](C)(C)C(C)(C)C2480.1Semi standard non polar33892256
Tatridin B,2TBDMS,isomer #1C=C1CC2OC(=O)C(=C)C2C(O[Si](C)(C)C(C)(C)C)/C=C(/C)CCC1O[Si](C)(C)C(C)(C)C2738.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tatridin B GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8490000000-be396770d0d434a956cf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tatridin B GC-MS (2 TMS) - 70eV, Positivesplash10-004i-9008000000-63381eb35072ed7052732017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tatridin B GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tatridin B GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tatridin B 10V, Positive-QTOFsplash10-00kb-0190000000-965e6da8a93c646619b72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tatridin B 20V, Positive-QTOFsplash10-004j-0790000000-3be809c33324f2333a792016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tatridin B 40V, Positive-QTOFsplash10-0fvl-9720000000-1336ea4cea401a307da92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tatridin B 10V, Negative-QTOFsplash10-03di-0090000000-827e92a6c76aa4b4005d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tatridin B 20V, Negative-QTOFsplash10-0292-0090000000-5abe315eb9edb6169f1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tatridin B 40V, Negative-QTOFsplash10-066r-9110000000-4172e30b3a3af96299b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tatridin B 10V, Negative-QTOFsplash10-03di-0090000000-7dcdfe4b0d677baa733e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tatridin B 20V, Negative-QTOFsplash10-0002-0090000000-876694de3f225e9654b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tatridin B 40V, Negative-QTOFsplash10-004i-0690000000-9004682bcc71b953e2d82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tatridin B 10V, Positive-QTOFsplash10-014j-0090000000-a7e2bf73f4b0296af2bd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tatridin B 20V, Positive-QTOFsplash10-00mk-0090000000-e972e2dfe3c8364ba36a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tatridin B 40V, Positive-QTOFsplash10-004i-0390000000-e4eba91df3ed750444962021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB015900
KNApSAcK IDC00011802
Chemspider ID20136307
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20835504
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1858231
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.