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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:17:55 UTC
Update Date2022-03-07 02:54:06 UTC
HMDB IDHMDB0034455
Secondary Accession Numbers
  • HMDB34455
Metabolite Identification
Common NameExaltolide
DescriptionExaltolide 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. Exaltolide is an animal, fruity, and musky tasting compound. Exaltolide has been detected, but not quantified in, a few different foods, such as fats and oils, green vegetables, and herbs and spices. This could make exaltolide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Exaltolide.
Structure
Data?1563862566
Synonyms
ValueSource
1, 15-PentadecanolideHMDB
1,15-PentadecanolideHMDB
1-Oxa-2-cyclohexadecanoneHMDB
15-Hydroxypentadecanoic acid lactoneHMDB
15-Hydroxypentadecanoic acid, lactoneHMDB
15-PentadecanolactoneHMDB
15-PentadecanolideHMDB
2-PentadecaloneHMDB
CyclopentadecanolactoneHMDB
CyclopentadecanolideHMDB
FEMA 2840HMDB
MuskalactoneHMDB
MuskolactoneHMDB
Omega-pentadecalactoneHMDB
Oxacyclohexadecan-2-one, 9ci, 8ciHMDB
PentadecalactoneHMDB
Pentadecan-15-olideHMDB
pentadecano-15-LactoneHMDB
Pentadecanoic acid, 15-hydroxy-, .xi.-lactoneHMDB
Pentadecanoic acid, 15-hydroxy-, laquo xiraquo -lactoneHMDB
PentadecanolactoneHMDB
PentadecanolideHMDB
PentalideHMDB
ThibetolideHMDB, MeSH
ExaltolideMeSH
Chemical FormulaC15H28O2
Average Molecular Weight240.3816
Monoisotopic Molecular Weight240.20893014
IUPAC Name1-oxacyclohexadecan-2-one
Traditional Nameexaltolide
CAS Registry Number106-02-5
SMILES
O=C1CCCCCCCCCCCCCCO1
InChI Identifier
InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2
InChI KeyFKUPPRZPSYCDRS-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
  • 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
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point52 - 53 °CNot Available
Boiling Point137.00 °C. @ 2.00 mm HgThe Good Scents Company Information System
Water Solubility0.15 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.100The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00058 g/LALOGPS
logP5.84ALOGPS
logP5.04ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity70.92 m³·mol⁻¹ChemAxon
Polarizability29.69 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]+157.64331661259
DarkChem[M-H]-155.82931661259
DeepCCS[M+H]+162.24930932474
DeepCCS[M-H]-159.27230932474
DeepCCS[M-2H]-195.83430932474
DeepCCS[M+Na]+171.49730932474
AllCCS[M+H]+160.132859911
AllCCS[M+H-H2O]+156.132859911
AllCCS[M+NH4]+163.932859911
AllCCS[M+Na]+165.032859911
AllCCS[M-H]-167.432859911
AllCCS[M+Na-2H]-168.032859911
AllCCS[M+HCOO]-168.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ExaltolideO=C1CCCCCCCCCCCCCCO12263.4Standard polar33892256
ExaltolideO=C1CCCCCCCCCCCCCCO11839.0Standard non polar33892256
ExaltolideO=C1CCCCCCCCCCCCCCO11851.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Exaltolide EI-B (Non-derivatized)splash10-052f-9100000000-d4c22e0ccf95d372054e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Exaltolide EI-B (Non-derivatized)splash10-052f-9100000000-d4c22e0ccf95d372054e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Exaltolide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-0090000000-308276be736186cc9f942017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Exaltolide 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 - Exaltolide 10V, Positive-QTOFsplash10-0006-0490000000-6663c537ec811fb8ba562016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Exaltolide 20V, Positive-QTOFsplash10-0005-0910000000-c8c0a59ec30b2cc18dfc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Exaltolide 40V, Positive-QTOFsplash10-06ul-4900000000-edc5e93c39c5fe470bd72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Exaltolide 10V, Negative-QTOFsplash10-000i-0190000000-bc538d2fb05e4f2fe79d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Exaltolide 20V, Negative-QTOFsplash10-000i-3940000000-76ff715d4068f37a25142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Exaltolide 40V, Negative-QTOFsplash10-0btc-9620000000-8e2107e053967b8d1d5e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Exaltolide 10V, Positive-QTOFsplash10-0006-0090000000-3f9e25812f30795677b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Exaltolide 20V, Positive-QTOFsplash10-0006-0090000000-9a0ecaa6dfb339ebff102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Exaltolide 40V, Positive-QTOFsplash10-00dl-0090000000-a75a98d450890265130e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Exaltolide 10V, Negative-QTOFsplash10-000i-0090000000-de675520f7b1f27c2caa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Exaltolide 20V, Negative-QTOFsplash10-000i-0090000000-de675520f7b1f27c2caa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Exaltolide 40V, Negative-QTOFsplash10-000i-0090000000-11f881de4466be14f1742021-09-22Wishart 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 IDFDB012864
KNApSAcK IDC00056404
Chemspider ID205386
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSynthetic musk
METLIN IDNot Available
PubChem Compound235414
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1004211
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.. .