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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:50:47 UTC
Update Date2022-03-07 02:54:16 UTC
HMDB IDHMDB0034918
Secondary Accession Numbers
  • HMDB34918
Metabolite Identification
Common NameSawamilletin
DescriptionSawamilletin belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. Based on a literature review a significant number of articles have been published on Sawamilletin.
Structure
Data?1563862635
Synonyms
ValueSource
3-Methoxy-14-taraxereneHMDB
CrusgallinHMDB
Chemical FormulaC31H52O
Average Molecular Weight440.744
Monoisotopic Molecular Weight440.401816286
IUPAC Name3-methoxy-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene
Traditional Name10-methoxy-2,2,4a,6b,9,9,12a,14a-octamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene
CAS Registry Number14021-23-9
SMILES
COC1CCC2(C)C(CCC3(C)C2CCC2(C)C4CC(C)(C)CCC4(C)CC=C32)C1(C)C
InChI Identifier
InChI=1S/C31H52O/c1-26(2)18-19-28(5)14-10-22-30(7)15-11-21-27(3,4)25(32-9)13-17-29(21,6)23(30)12-16-31(22,8)24(28)20-26/h10,21,23-25H,11-20H2,1-9H3
InChI KeyMJIBQQFDNJYZGY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesterterpenoids
Direct ParentScalarane sesterterpenoids
Alternative Parents
Substituents
  • Scalarane sesterterpenoid
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Point278 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility6.1e-06 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.4e-05 g/LALOGPS
logP7.83ALOGPS
logP8.05ChemAxon
logS-7.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity136.66 m³·mol⁻¹ChemAxon
Polarizability56.65 ųChemAxon
Number of Rings5ChemAxon
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]+201.41531661259
DarkChem[M-H]-198.08331661259
DeepCCS[M-2H]-245.68730932474
DeepCCS[M+Na]+220.92330932474
AllCCS[M+H]+223.832859911
AllCCS[M+H-H2O]+222.132859911
AllCCS[M+NH4]+225.432859911
AllCCS[M+Na]+225.832859911
AllCCS[M-H]-216.832859911
AllCCS[M+Na-2H]-218.832859911
AllCCS[M+HCOO]-221.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SawamilletinCOC1CCC2(C)C(CCC3(C)C2CCC2(C)C4CC(C)(C)CCC4(C)CC=C32)C1(C)C3110.3Standard polar33892256
SawamilletinCOC1CCC2(C)C(CCC3(C)C2CCC2(C)C4CC(C)(C)CCC4(C)CC=C32)C1(C)C3344.5Standard non polar33892256
SawamilletinCOC1CCC2(C)C(CCC3(C)C2CCC2(C)C4CC(C)(C)CCC4(C)CC=C32)C1(C)C3316.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sawamilletin GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-0103900000-508877ba17d176942f4c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sawamilletin 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 - Sawamilletin 10V, Positive-QTOFsplash10-0006-0001900000-6071a2787ae944ccc0be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sawamilletin 20V, Positive-QTOFsplash10-054o-1448900000-8cbda1b59c59c02fb9f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sawamilletin 40V, Positive-QTOFsplash10-0kdj-1339300000-fc20ba79729ccc1146522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sawamilletin 10V, Negative-QTOFsplash10-000i-0000900000-dd354222d19cb4831bff2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sawamilletin 20V, Negative-QTOFsplash10-000i-0000900000-2bf760e6faea09604d942016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sawamilletin 40V, Negative-QTOFsplash10-0ab9-5004900000-551aaeb1c3c4fddf43ea2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sawamilletin 10V, Negative-QTOFsplash10-000i-0000900000-6abf4200d93b5ca719d02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sawamilletin 20V, Negative-QTOFsplash10-000i-0000900000-6abf4200d93b5ca719d02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sawamilletin 40V, Negative-QTOFsplash10-000i-0000900000-14794251b2ed2927dc242021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sawamilletin 10V, Positive-QTOFsplash10-0006-0000900000-3ba8b34546858d7bc5372021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sawamilletin 20V, Positive-QTOFsplash10-00kg-5697400000-a43b07c7ecb5529e233c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sawamilletin 40V, Positive-QTOFsplash10-0a4i-5951100000-b4b5e62b5eba2fe42d712021-09-24Wishart 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 IDFDB013503
KNApSAcK IDC00054248
Chemspider ID529785
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound609451
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1846341
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.