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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:37:34 UTC
Update Date2022-03-07 02:56:07 UTC
HMDB IDHMDB0039243
Secondary Accession Numbers
  • HMDB39243
Metabolite Identification
Common NameButyrospermone
DescriptionButyrospermone belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Butyrospermone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863338
Synonyms
ValueSource
Eupha-7,24-dien-3-oneHMDB
Chemical FormulaC30H48O
Average Molecular Weight424.7015
Monoisotopic Molecular Weight424.370516158
IUPAC Name2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one
Traditional Name2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one
CAS Registry Number81738-57-0
SMILES
CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C
InChI Identifier
InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25H,9,11,13-19H2,1-8H3
InChI KeyQQWIMVRGPKFDGM-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 homopolycyclic 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 Solubility0.00012 g/LALOGPS
logP8.43ALOGPS
logP8.31ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)19.91ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity133.99 m³·mol⁻¹ChemAxon
Polarizability53.36 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+202.05531661259
DarkChem[M-H]-199.57931661259
DeepCCS[M-2H]-243.06130932474
DeepCCS[M+Na]+218.28930932474
AllCCS[M+H]+213.632859911
AllCCS[M+H-H2O]+211.632859911
AllCCS[M+NH4]+215.332859911
AllCCS[M+Na]+215.832859911
AllCCS[M-H]-216.232859911
AllCCS[M+Na-2H]-218.132859911
AllCCS[M+HCOO]-220.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ButyrospermoneCC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C3241.2Standard polar33892256
ButyrospermoneCC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C3264.3Standard non polar33892256
ButyrospermoneCC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C3360.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Butyrospermone,1TMS,isomer #1CC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3CCC12C3391.0Semi standard non polar33892256
Butyrospermone,1TMS,isomer #1CC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3CCC12C3129.8Standard non polar33892256
Butyrospermone,1TBDMS,isomer #1CC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C3616.4Semi standard non polar33892256
Butyrospermone,1TBDMS,isomer #1CC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C3313.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Butyrospermone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4j-2029400000-8c383c962faf699bf1f72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyrospermone 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 - Butyrospermone 10V, Positive-QTOFsplash10-004i-0004900000-c7bbeb449a9ce7a1e77c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrospermone 20V, Positive-QTOFsplash10-0lfr-1109200000-046f164050ada686b10f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrospermone 40V, Positive-QTOFsplash10-0uxr-3039100000-69a39ae2b395c10456ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrospermone 10V, Negative-QTOFsplash10-00di-0000900000-d12b94a58b74ea7c8fb02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrospermone 20V, Negative-QTOFsplash10-00di-0000900000-cb7d2f18ec2a6f0d01312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrospermone 40V, Negative-QTOFsplash10-0a4l-6009600000-76f5b68e5a836cf911e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrospermone 10V, Positive-QTOFsplash10-0a7l-9101300000-b7069f0eee33209bffed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrospermone 20V, Positive-QTOFsplash10-0a4l-9012100000-0315f8a5a2655899c25f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrospermone 40V, Positive-QTOFsplash10-052f-9222000000-446a3d20a2a24dc79d462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrospermone 10V, Negative-QTOFsplash10-00di-0000900000-ae374dd49287e6271d4c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrospermone 20V, Negative-QTOFsplash10-00di-0000900000-ae374dd49287e6271d4c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrospermone 40V, Negative-QTOFsplash10-00di-1001900000-12f6dd7065bbb5100eb12021-09-22Wishart 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 IDFDB018781
KNApSAcK IDNot Available
Chemspider ID3415182
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4205159
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.