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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:19:06 UTC
Update Date2022-03-07 02:54:28 UTC
HMDB IDHMDB0035348
Secondary Accession Numbers
  • HMDB35348
Metabolite Identification
Common Name(3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside
Description(3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862705
SynonymsNot Available
Chemical FormulaC47H80O19
Average Molecular Weight949.1267
Monoisotopic Molecular Weight948.529380378
IUPAC Name2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6-methyl-2-{5,14,16-trihydroxy-2,6,6,10,11-pentamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6-methyl-2-{5,14,16-trihydroxy-2,6,6,10,11-pentamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number251101-57-2
SMILES
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1(O)CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OCC(O)C(O)C1O
InChI Identifier
InChI=1S/C47H80O19/c1-21(2)10-9-12-46(8,66-41-36(33(57)31(55)26(19-49)64-41)65-40-35(59)32(56)30(54)25(18-48)63-40)47(60)15-14-44(6)37(47)22(50)16-27-43(5)13-11-28(52)42(3,4)38(43)24(17-45(27,44)7)62-39-34(58)29(53)23(51)20-61-39/h10,22-41,48-60H,9,11-20H2,1-8H3
InChI KeyCXXVAICRCFBOHJ-UHFFFAOYSA-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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.39 g/LALOGPS
logP-0.08ALOGPS
logP-1.5ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)11.86ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area318.37 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity231.46 m³·mol⁻¹ChemAxon
Polarizability101.44 ųChemAxon
Number of Rings7ChemAxon
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]-327.23930932474
DeepCCS[M+Na]+301.01530932474
AllCCS[M+H]+293.832859911
AllCCS[M+H-H2O]+294.032859911
AllCCS[M+NH4]+293.732859911
AllCCS[M+Na]+293.632859911
AllCCS[M-H]-265.132859911
AllCCS[M+Na-2H]-271.732859911
AllCCS[M+HCOO]-279.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside 10V, Positive-QTOFsplash10-07wa-0100106917-a2d421ba8416e6a70f1f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside 20V, Positive-QTOFsplash10-0pvm-0100409601-b92123ef067fde2957fd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside 40V, Positive-QTOFsplash10-0f6x-2400609200-3153e3486eb446d324df2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside 10V, Negative-QTOFsplash10-00os-3600005839-42c5824dffcb9e02dfe82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside 20V, Negative-QTOFsplash10-056r-0900107512-933f1d068c69377f46032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside 40V, Negative-QTOFsplash10-0096-6900407000-5a481eaf42b3f88d9d0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside 10V, Negative-QTOFsplash10-0002-0000000019-1bf171f6c5fc181aa0102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside 20V, Negative-QTOFsplash10-054k-4200000195-452f4b964bd6b5db0d722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside 40V, Negative-QTOFsplash10-05bf-9200003151-bbed2d24c6a6fdcb74bb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside 10V, Positive-QTOFsplash10-052k-0001173219-b17ce1f7b4c5f01b042b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside 20V, Positive-QTOFsplash10-0a4i-0400940101-52cfed997bb6940b1f6b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside 40V, Positive-QTOFsplash10-0002-6920000020-08b890d52ad50d798da52021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB014020
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751719
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.