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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:21:41 UTC
Update Date2022-03-07 02:54:07 UTC
HMDB IDHMDB0034510
Secondary Accession Numbers
  • HMDB34510
Metabolite Identification
Common NameErythrodiol 3-decanoate
DescriptionErythrodiol 3-decanoate 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 Erythrodiol 3-decanoate.
Structure
Data?1563862573
Synonyms
ValueSource
Erythrodiol 3-decanoic acidGenerator
8a-(Hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl decanoic acidHMDB
Chemical FormulaC40H68O3
Average Molecular Weight596.9661
Monoisotopic Molecular Weight596.516846042
IUPAC Name8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl decanoate
Traditional Name8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl decanoate
CAS Registry Number36286-67-6
SMILES
CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO)CCC32C)C1(C)C
InChI Identifier
InChI=1S/C40H68O3/c1-9-10-11-12-13-14-15-16-34(42)43-33-20-21-37(6)31(36(33,4)5)19-22-39(8)32(37)18-17-29-30-27-35(2,3)23-25-40(30,28-41)26-24-38(29,39)7/h17,30-33,41H,9-16,18-28H2,1-8H3
InChI KeyGFJZQJRUULUPGX-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 Parents
Substituents
  • Triterpenoid
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point152 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.1e-05 g/LALOGPS
logP9.73ALOGPS
logP10.38ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)18.92ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity179.67 m³·mol⁻¹ChemAxon
Polarizability76.01 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+243.02331661259
DarkChem[M-H]-237.71731661259
DeepCCS[M-2H]-275.09130932474
DeepCCS[M+Na]+250.51630932474
AllCCS[M+H]+263.132859911
AllCCS[M+H-H2O]+262.532859911
AllCCS[M+NH4]+263.732859911
AllCCS[M+Na]+263.932859911
AllCCS[M-H]-205.432859911
AllCCS[M+Na-2H]-210.132859911
AllCCS[M+HCOO]-215.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Erythrodiol 3-decanoateCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO)CCC32C)C1(C)C3278.1Standard polar33892256
Erythrodiol 3-decanoateCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO)CCC32C)C1(C)C4450.0Standard non polar33892256
Erythrodiol 3-decanoateCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO)CCC32C)C1(C)C4529.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Erythrodiol 3-decanoate,1TMS,isomer #1CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO[Si](C)(C)C)CCC23C)C1(C)C4353.8Semi standard non polar33892256
Erythrodiol 3-decanoate,1TBDMS,isomer #1CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO[Si](C)(C)C(C)(C)C)CCC23C)C1(C)C4610.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Erythrodiol 3-decanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-069r-2203190000-ab08efba94b6fbf1e6592017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Erythrodiol 3-decanoate GC-MS (1 TMS) - 70eV, Positivesplash10-0udi-4300419000-e0cfb042c6a3859dcf1c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Erythrodiol 3-decanoate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Erythrodiol 3-decanoate GC-MS ("Erythrodiol 3-decanoate,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-20Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 10V, Positive-QTOFsplash10-056s-0300490000-873889a08f8c9a9ffb452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 20V, Positive-QTOFsplash10-056r-2500920000-e5baba1c6d4231f355db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 40V, Positive-QTOFsplash10-069v-9105420000-10fc9a683fbdf3770bab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 10V, Negative-QTOFsplash10-0002-0100490000-fbda5239e85422eafacf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 20V, Negative-QTOFsplash10-0fdp-0400950000-eca1f739ca059b178eb12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 40V, Negative-QTOFsplash10-01r6-1200900000-e15e398b976f244fc68a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 10V, Positive-QTOFsplash10-002b-0000590000-80a773f30c0748f1431c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 20V, Positive-QTOFsplash10-0a4i-9232330000-b0662703acef6a2c9f052021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 40V, Positive-QTOFsplash10-05ox-9510710000-cd009742121447fe5aed2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 10V, Negative-QTOFsplash10-0002-0000090000-bd4d0b9c7b86eac9ff502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 20V, Negative-QTOFsplash10-0002-0300290000-012de78e91bfa167241c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 40V, Negative-QTOFsplash10-06w9-6600940000-305962bcf7d25cf0d2c52021-09-24Wishart 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 IDFDB013009
KNApSAcK IDNot Available
Chemspider ID35013729
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751570
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.