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Showing metabocard for Ethylene brassylate (HMDB0040459)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:00:07 UTC
Update Date2019-07-23 06:32:32 UTC
HMDB IDHMDB0040459
Secondary Accession Numbers
  • HMDB40459
Metabolite Identification
Common NameEthylene brassylate
DescriptionEthylene brassylate, also known as astratone or emeressence 1150, belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Ethylene brassylate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethylene brassylate is a sweet, ambrette, and floral tasting compound. Outside of the human body,.
Structure
Data?1563863552
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Ethylene brassylic acidGenerator
AstratoneHMDB
Emeressence 1150HMDB
Ethylene undecane dicarboxylateHMDB
Musk THMDB
Tridecanedioic acid, cyclic ethylene esterHMDB
1,4-Dioxacycloheptadecane-5,17-dioneHMDB
Ethylene brassylateMeSH
Chemical FormulaC15H26O4
Average Molecular Weight270.3645
Monoisotopic Molecular Weight270.18310932
IUPAC Name1,4-dioxacycloheptadecane-5,17-dione
Traditional Name1,4-dioxacycloheptadecane-5,17-dione
CAS Registry Number105-95-3
SMILES
O=C1CCCCCCCCCCCC(=O)OCCO1
InChI Identifier
InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2
InChI KeyXRHCAGNSDHCHFJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolides and analogues
Sub ClassNot Available
Direct ParentMacrolides and analogues
Alternative Parents
Substituents
  • Macrolide
  • Dicarboxylic acid or derivatives
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point0 - 7 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP4.25ALOGPS
logP3.72ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity72.52 m³·mol⁻¹ChemAxon
Polarizability30.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053e-9200000000-1efb500eb93f7a32c43dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052g-9100000000-c138c1e80c441c9c94e9Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053e-9200000000-1efb500eb93f7a32c43dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052g-9100000000-c138c1e80c441c9c94e9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0090000000-b9b0d832bcc1738596acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-2bf2fca4f6ac0db3d045Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kmi-1960000000-345ee6946c62097b6c82Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9710000000-84c1b8e2430198ec214fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-25c3e4adcfe33c21f4cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-2940000000-af1b721105f471c8b26fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-8940000000-1c2d719eef2fceccce3bSpectrum
Biological Properties
Cellular Locations
  • 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 IDFDB020212
KNApSAcK IDNot Available
Chemspider ID54974
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61014
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .