Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:45:13 UTC
Update Date2022-03-07 02:56:53 UTC
HMDB IDHMDB0041108
Secondary Accession Numbers
  • HMDB41108
Metabolite Identification
Common Name9-Icosyne
Description9-Icosyne belongs to the class of organic compounds known as terminal alkynes. These are alkynes featuring a carbon substituent on one acetylenic carbon, and a hydrogen on the other carbon. 9-Icosyne has been detected, but not quantified in, green vegetables. This could make 9-icosyne a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 9-Icosyne.
Structure
Data?1563863624
SynonymsNot Available
Chemical FormulaC20H38
Average Molecular Weight278.5157
Monoisotopic Molecular Weight278.297351216
IUPAC Nameicos-9-yne
Traditional Nameicos-9-yne
CAS Registry Number71899-38-2
SMILES
CCCCCCCCCCC#CCCCCCCCC
InChI Identifier
InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-17,19H2,1-2H3
InChI KeyARULVMGJDAAVBD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as terminal alkynes. These are alkynes featuring a carbon substituent on one acetylenic carbon, and a hydrogen on the other carbon.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassAcetylenes
Direct ParentTerminal alkynes
Alternative Parents
Substituents
  • Monosubstituted alkyne
  • Unsaturated aliphatic hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point351.27 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility4.1e-05 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP9.962 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00018 g/LALOGPS
logP8.79ALOGPS
logP8.94ChemAxon
logS-6.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity93.18 m³·mol⁻¹ChemAxon
Polarizability40.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+175.35731661259
DarkChem[M-H]-177.40331661259
DeepCCS[M+H]+175.95830932474
DeepCCS[M-H]-172.39130932474
DeepCCS[M-2H]-209.31330932474
DeepCCS[M+Na]+185.03330932474
AllCCS[M+H]+185.432859911
AllCCS[M+H-H2O]+182.432859911
AllCCS[M+NH4]+188.132859911
AllCCS[M+Na]+188.932859911
AllCCS[M-H]-182.132859911
AllCCS[M+Na-2H]-183.932859911
AllCCS[M+HCOO]-186.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
9-IcosyneCCCCCCCCCCC#CCCCCCCCC2183.8Standard polar33892256
9-IcosyneCCCCCCCCCCC#CCCCCCCCC2005.3Standard non polar33892256
9-IcosyneCCCCCCCCCCC#CCCCCCCCC2066.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 9-Icosyne GC-MS (Non-derivatized) - 70eV, Positivesplash10-0m4y-9520000000-1a28cdbf3d75ce0519fc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Icosyne GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Icosyne 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 - 9-Icosyne 10V, Positive-QTOFsplash10-004i-0090000000-7ab4f3a156e44dbe5a0a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Icosyne 20V, Positive-QTOFsplash10-004r-9880000000-1ad58cad56aead317caa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Icosyne 40V, Positive-QTOFsplash10-052f-9210000000-676680c2559a97a8af9e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Icosyne 10V, Negative-QTOFsplash10-004i-0090000000-9ed3dc80a6bd323436e82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Icosyne 20V, Negative-QTOFsplash10-004i-0190000000-b6a3ea42ac21cfc4c71b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Icosyne 40V, Negative-QTOFsplash10-002r-5940000000-5ce2fb091e1618ccbb6a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Icosyne 10V, Positive-QTOFsplash10-004i-2190000000-b83069b8229ad7d7d6cc2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Icosyne 20V, Positive-QTOFsplash10-004i-9470000000-7950ddd0f6cc72ccd6822021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Icosyne 40V, Positive-QTOFsplash10-0a4l-9000000000-0d4f28d98d678f5e205d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Icosyne 10V, Negative-QTOFsplash10-004i-0090000000-4111e6bd8bbc57d0b7542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Icosyne 20V, Negative-QTOFsplash10-004i-0090000000-d177e2b283e959115b362021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Icosyne 40V, Negative-QTOFsplash10-00vl-2590000000-e25000a0d89333bfeb9b2021-09-25Wishart 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 IDFDB020990
KNApSAcK IDNot Available
Chemspider ID484222
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound557019
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1121921
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.. .