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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:16 UTC
Update Date2022-03-07 02:53:19 UTC
HMDB IDHMDB0032340
Secondary Accession Numbers
  • HMDB32340
Metabolite Identification
Common NameIsoambrettolide
DescriptionIsoambrettolide 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. Based on a literature review very few articles have been published on Isoambrettolide.
Structure
Data?1563862251
Synonyms
ValueSource
9-Hexadecenoic acid, 16-hydroxy-, O-lactone (7ci)HMDB
Delta9-Isoambrettolic acid, lactone (6ci)HMDB
Oxacycloheptadec-10-en-2-oneHMDB
Chemical FormulaC16H28O2
Average Molecular Weight252.3923
Monoisotopic Molecular Weight252.20893014
IUPAC Name(10Z)-1-oxacycloheptadec-10-en-2-one
Traditional Name(10Z)-1-oxacycloheptadec-10-en-2-one
CAS Registry Number28645-51-4
SMILES
O=C1CCCCCCC\C=C/CCCCCCO1
InChI Identifier
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2/b3-1-
InChI KeyQILMAYXCYBTEDM-IWQZZHSRSA-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
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • 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
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point185.00 to 190.00 °C. @ 16.00 mm HgThe Good Scents Company Information System
Water Solubility0.59 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.510The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00047 g/LALOGPS
logP5.86ALOGPS
logP5.12ChemAxon
logS-5.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity76.64 m³·mol⁻¹ChemAxon
Polarizability30.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+164.70831661259
DarkChem[M-H]-162.90631661259
DeepCCS[M+H]+167.85230932474
DeepCCS[M-H]-165.21130932474
DeepCCS[M-2H]-200.92430932474
DeepCCS[M+Na]+175.97630932474
AllCCS[M+H]+162.932859911
AllCCS[M+H-H2O]+158.932859911
AllCCS[M+NH4]+166.632859911
AllCCS[M+Na]+167.632859911
AllCCS[M-H]-173.432859911
AllCCS[M+Na-2H]-174.332859911
AllCCS[M+HCOO]-175.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsoambrettolideO=C1CCCCCCC\C=C/CCCCCCO12325.7Standard polar33892256
IsoambrettolideO=C1CCCCCCC\C=C/CCCCCCO11899.4Standard non polar33892256
IsoambrettolideO=C1CCCCCCC\C=C/CCCCCCO11971.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoambrettolide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0090000000-3c4a64087ec7250cbc582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoambrettolide 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 - Isoambrettolide 10V, Positive-QTOFsplash10-0udi-0290000000-450125bb489a1893b9042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 20V, Positive-QTOFsplash10-0pbi-0940000000-f048ab56b1c506594a412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 40V, Positive-QTOFsplash10-0awd-4910000000-912b46ab24ceacbdc3532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 10V, Negative-QTOFsplash10-0udi-0090000000-a2100ab906e3f272832c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 20V, Negative-QTOFsplash10-0zfr-3980000000-479c757cfb70e0f6af1e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 40V, Negative-QTOFsplash10-0a4l-9540000000-32a73dd1261380b159392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 10V, Negative-QTOFsplash10-0udi-0090000000-5ed1a013d15c483328702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 20V, Negative-QTOFsplash10-0udi-0090000000-5ed1a013d15c483328702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 40V, Negative-QTOFsplash10-0002-0090000000-9bec5f03ba7bdc3112a72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 10V, Positive-QTOFsplash10-0udi-0090000000-1be5c133c8a361b200f22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 20V, Positive-QTOFsplash10-0udr-0090000000-8d70b8dbb5b98c8b2e8d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 40V, Positive-QTOFsplash10-0019-0090000000-4b967a96a4e91e841a622021-09-23Wishart LabView Spectrum
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 IDFDB009634
KNApSAcK IDNot Available
Chemspider ID4511310
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5355293
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026271
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .