Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:19 UTC
Update Date2022-03-07 02:52:24 UTC
HMDB IDHMDB0030032
Secondary Accession Numbers
  • HMDB30032
Metabolite Identification
Common NameEuglobal Ia1
DescriptionEuglobal Ia1 belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on Euglobal Ia1.
Structure
Data?1563861927
Synonyms
ValueSource
Euglobal-ia1HMDB
Chemical FormulaC23H30O5
Average Molecular Weight386.4813
Monoisotopic Molecular Weight386.20932407
IUPAC Name6,8-dihydroxy-4a-methyl-9-(2-methylpropyl)-2-(propan-2-yl)-2,4a,9,9a-tetrahydro-1H-xanthene-5,7-dicarbaldehyde
Traditional Name1,3-dihydroxy-7-isopropyl-10a-methyl-9-(2-methylpropyl)-7,8,8a,9-tetrahydroxanthene-2,4-dicarbaldehyde
CAS Registry Number77844-93-0
SMILES
CC(C)CC1C2CC(C=CC2(C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12)C(C)C
InChI Identifier
InChI=1S/C23H30O5/c1-12(2)8-15-18-9-14(13(3)4)6-7-23(18,5)28-22-17(11-25)20(26)16(10-24)21(27)19(15)22/h6-7,10-15,18,26-27H,8-9H2,1-5H3
InChI KeyGCAXPYWXIWWHHT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthenes
Alternative Parents
Substituents
  • Xanthene
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Benzenoid
  • Vinylogous acid
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.0007 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.028 g/LALOGPS
logP4.73ALOGPS
logP6.91ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)6.88ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity111.37 m³·mol⁻¹ChemAxon
Polarizability42.76 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+189.52231661259
DarkChem[M-H]-189.39631661259
DeepCCS[M-2H]-232.78530932474
DeepCCS[M+Na]+208.53530932474
AllCCS[M+H]+192.632859911
AllCCS[M+H-H2O]+190.032859911
AllCCS[M+NH4]+195.032859911
AllCCS[M+Na]+195.732859911
AllCCS[M-H]-199.032859911
AllCCS[M+Na-2H]-199.632859911
AllCCS[M+HCOO]-200.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Euglobal Ia1CC(C)CC1C2CC(C=CC2(C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12)C(C)C3496.7Standard polar33892256
Euglobal Ia1CC(C)CC1C2CC(C=CC2(C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12)C(C)C2746.3Standard non polar33892256
Euglobal Ia1CC(C)CC1C2CC(C=CC2(C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12)C(C)C2839.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Euglobal Ia1,1TMS,isomer #1CC(C)CC1C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2OC2(C)C=CC(C(C)C)CC123049.8Semi standard non polar33892256
Euglobal Ia1,1TMS,isomer #2CC(C)CC1C2=C(OC3(C)C=CC(C(C)C)CC13)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C3031.8Semi standard non polar33892256
Euglobal Ia1,2TMS,isomer #1CC(C)CC1C2=C(OC3(C)C=CC(C(C)C)CC13)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C3063.7Semi standard non polar33892256
Euglobal Ia1,1TBDMS,isomer #1CC(C)CC1C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2OC2(C)C=CC(C(C)C)CC123293.2Semi standard non polar33892256
Euglobal Ia1,1TBDMS,isomer #2CC(C)CC1C2=C(OC3(C)C=CC(C(C)C)CC13)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C3269.8Semi standard non polar33892256
Euglobal Ia1,2TBDMS,isomer #1CC(C)CC1C2=C(OC3(C)C=CC(C(C)C)CC13)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C3517.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Euglobal Ia1 GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-3109000000-c0902cd68367184a767d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Euglobal Ia1 GC-MS (2 TMS) - 70eV, Positivesplash10-015i-3900440000-db17d806bd69687c380d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Euglobal Ia1 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 - Euglobal Ia1 10V, Positive-QTOFsplash10-000i-0029000000-22619a0f6733cc171e572015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Euglobal Ia1 20V, Positive-QTOFsplash10-066r-4029000000-9561469b3e7abb6d8fe12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Euglobal Ia1 40V, Positive-QTOFsplash10-066r-9421000000-44f5494662385a99932b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Euglobal Ia1 10V, Negative-QTOFsplash10-000i-0009000000-6865de8abcf21fe63aa22015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Euglobal Ia1 20V, Negative-QTOFsplash10-000i-0009000000-7f3d5f41577dacb0ac492015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Euglobal Ia1 40V, Negative-QTOFsplash10-0295-5397000000-405665d653f0dc24c15b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Euglobal Ia1 10V, Negative-QTOFsplash10-000i-0009000000-ea07ab3655189a8d6aa62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Euglobal Ia1 20V, Negative-QTOFsplash10-052r-0009000000-00126eb7d7bf001ec37e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Euglobal Ia1 40V, Negative-QTOFsplash10-00ko-0239000000-6ddaa3499217426120852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Euglobal Ia1 10V, Positive-QTOFsplash10-000i-0009000000-a20d34da5f581f8360b52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Euglobal Ia1 20V, Positive-QTOFsplash10-000i-0019000000-fde536d6c7b4ba903f3f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Euglobal Ia1 40V, Positive-QTOFsplash10-000x-6229000000-ff1a95fe41a9045617882021-09-24Wishart 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 IDFDB001330
KNApSAcK IDC00002989
Chemspider ID2769420
KEGG Compound IDC09927
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3530567
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1813111
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .