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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:03 UTC
Update Date2021-10-13 06:08:23 UTC
HMDB IDHMDB0030481
Secondary Accession Numbers
  • HMDB30481
Metabolite Identification
Common NameAgrocybin
DescriptionAgrocybin belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. Thus, agrocybin is considered to be a fatty amide. Based on a literature review very few articles have been published on Agrocybin.
Structure
Data?1563861991
Synonyms
ValueSource
8-Hydroxy-2,4,6-octatriynamideHMDB
Chemical FormulaC8H5NO2
Average Molecular Weight147.1308
Monoisotopic Molecular Weight147.032028409
IUPAC Name8-hydroxyocta-2,4,6-triynimidic acid
Traditional Name8-hydroxyocta-2,4,6-triynimidic acid
CAS Registry Number544-44-5
SMILES
OCC#CC#CC#CC(O)=N
InChI Identifier
InChI=1S/C8H5NO2/c9-8(11)6-4-2-1-3-5-7-10/h10H,7H2,(H2,9,11)
InChI KeyOXONWCQUZYDTNF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentPrimary carboxylic acid amides
Alternative Parents
Substituents
  • Primary carboxylic acid amide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point130 - 140 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility348100 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.056 g/LALOGPS
logP10(0.47) g/LALOGPS
logP10(0.7) g/LChemAxon
logS10(-3.4) g/LALOGPS
pKa (Strongest Acidic)6ChemAxon
pKa (Strongest Basic)3.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area64.31 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.95 m³·mol⁻¹ChemAxon
Polarizability15.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.6631661259
DarkChem[M-H]-135.11631661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Agrocybin,1TMS,#1C[Si](C)(C)OCC#CC#CC#CC(=N)O1818.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Agrocybin,1TMS,#2C[Si](C)(C)OC(=N)C#CC#CC#CCO1801.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Agrocybin,1TMS,#3C[Si](C)(C)N=C(O)C#CC#CC#CCO1826.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Agrocybin,2TMS,#1C[Si](C)(C)OCC#CC#CC#CC(=N)O[Si](C)(C)C1985.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Agrocybin,2TMS,#2C[Si](C)(C)N=C(O)C#CC#CC#CCO[Si](C)(C)C1944.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Agrocybin,2TMS,#3C[Si](C)(C)N=C(C#CC#CC#CCO)O[Si](C)(C)C1888.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Agrocybin,1TBDMS,#1CC(C)(C)[Si](C)(C)OCC#CC#CC#CC(=N)O2052.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Agrocybin,1TBDMS,#2CC(C)(C)[Si](C)(C)OC(=N)C#CC#CC#CCO2044.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Agrocybin,1TBDMS,#3CC(C)(C)[Si](C)(C)N=C(O)C#CC#CC#CCO2023.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Agrocybin,2TBDMS,#1CC(C)(C)[Si](C)(C)OCC#CC#CC#CC(=N)O[Si](C)(C)C(C)(C)C2423.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Agrocybin,2TBDMS,#2CC(C)(C)[Si](C)(C)N=C(O)C#CC#CC#CCO[Si](C)(C)C(C)(C)C2381.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Agrocybin,2TBDMS,#3CC(C)(C)[Si](C)(C)N=C(C#CC#CC#CCO)O[Si](C)(C)C(C)(C)C2380.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Agrocybin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ged-3900000000-91fd946ab5d60fe2296a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Agrocybin GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9370000000-551199b8897584f19a1f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Agrocybin 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 - Agrocybin 10V, Positive-QTOFsplash10-000t-0900000000-2ee2b84cfa973832e1ca2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agrocybin 20V, Positive-QTOFsplash10-001i-0900000000-eb4002931ddc27043c502015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agrocybin 40V, Positive-QTOFsplash10-0udi-7900000000-c80403cc6f72fd3e44da2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agrocybin 10V, Negative-QTOFsplash10-0002-0900000000-76246977139b6db8b1402015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agrocybin 20V, Negative-QTOFsplash10-00kb-4900000000-0e290a18c738ecbb48b82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agrocybin 40V, Negative-QTOFsplash10-0006-9100000000-b38b9045974c939cbbb72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agrocybin 10V, Positive-QTOFsplash10-001i-2900000000-b1165e205043569d23682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agrocybin 20V, Positive-QTOFsplash10-000i-9400000000-883a06bcb9761fb75b822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agrocybin 40V, Positive-QTOFsplash10-0079-9000000000-ef91196f883beec97c9d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agrocybin 10V, Negative-QTOFsplash10-0002-0900000000-df53a7fe954012d2c8072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agrocybin 20V, Negative-QTOFsplash10-0fk9-9500000000-ee132b8d5c656a70c9d12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Agrocybin 40V, Negative-QTOFsplash10-0006-9000000000-1e1957d424a108e3ca6e2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB002350
KNApSAcK IDC00021684
Chemspider ID10538
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11004
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1820321
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.. .