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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:28:36 UTC
Update Date2022-03-07 02:53:50 UTC
HMDB IDHMDB0033719
Secondary Accession Numbers
  • HMDB33719
Metabolite Identification
Common Name10-Nonacosanone
Description10-Nonacosanone, also known as ginnone, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 10-nonacosanone is considered to be an oxygenated hydrocarbon. 10-Nonacosanone has been detected, but not quantified in, a few different foods, such as brussel sprouts (Brassica oleracea var. gemmifera), fats and oils, and potatos (Solanum tuberosum). This could make 10-nonacosanone a potential biomarker for the consumption of these foods. 10-Nonacosanone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 10-Nonacosanone.
Structure
Data?1601271065
Synonyms
ValueSource
GinnoneChEBI
CelidonioneHMDB
Nonacosan-10-oneHMDB
GinnonPhytoBank
Chemical FormulaC29H58O
Average Molecular Weight422.7702
Monoisotopic Molecular Weight422.448766478
IUPAC Namenonacosan-10-one
Traditional Nameginnone
CAS Registry Number504-56-3
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3
InChI KeyZPVRGRJHOPAZOE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point74 - 75 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.4e-08 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.2e-05 g/LALOGPS
logP10.49ALOGPS
logP12.18ChemAxon
logS-7.5ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity135.87 m³·mol⁻¹ChemAxon
Polarizability60.79 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]+215.48331661259
DarkChem[M-H]-216.82131661259
DeepCCS[M+H]+213.31130932474
DeepCCS[M-H]-210.76130932474
DeepCCS[M-2H]-243.96330932474
DeepCCS[M+Na]+219.65430932474
AllCCS[M+H]+232.032859911
AllCCS[M+H-H2O]+230.132859911
AllCCS[M+NH4]+233.732859911
AllCCS[M+Na]+234.232859911
AllCCS[M-H]-211.632859911
AllCCS[M+Na-2H]-214.932859911
AllCCS[M+HCOO]-218.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
10-NonacosanoneCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC3445.5Standard polar33892256
10-NonacosanoneCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC3079.0Standard non polar33892256
10-NonacosanoneCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC3096.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
10-Nonacosanone,1TMS,isomer #1CCCCCCCCC=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C3191.0Semi standard non polar33892256
10-Nonacosanone,1TMS,isomer #1CCCCCCCCC=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C3164.3Standard non polar33892256
10-Nonacosanone,1TMS,isomer #2CCCCCCCCCCCCCCCCCCC=C(CCCCCCCCC)O[Si](C)(C)C3192.5Semi standard non polar33892256
10-Nonacosanone,1TMS,isomer #2CCCCCCCCCCCCCCCCCCC=C(CCCCCCCCC)O[Si](C)(C)C3164.7Standard non polar33892256
10-Nonacosanone,1TBDMS,isomer #1CCCCCCCCC=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C3482.7Semi standard non polar33892256
10-Nonacosanone,1TBDMS,isomer #1CCCCCCCCC=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C3257.7Standard non polar33892256
10-Nonacosanone,1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCC=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C3483.1Semi standard non polar33892256
10-Nonacosanone,1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCC=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C3258.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 10-Nonacosanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-2495000000-9f2a9a9fecfb0d654b772017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 10-Nonacosanone 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 - 10-Nonacosanone 10V, Positive-QTOFsplash10-00di-0011900000-725762bb5d5981a0a7dd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Nonacosanone 20V, Positive-QTOFsplash10-0l6s-2495200000-03190ccecc901ccd57722016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Nonacosanone 40V, Positive-QTOFsplash10-0gbc-4496000000-95796ca86228eeb80cd22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Nonacosanone 10V, Negative-QTOFsplash10-00di-0000900000-7e79da6cf1e3c61737c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Nonacosanone 20V, Negative-QTOFsplash10-00di-0323900000-d2402b003a6483ada2532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Nonacosanone 40V, Negative-QTOFsplash10-0a4i-9558200000-232a0497e2fa4ffd05852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Nonacosanone 10V, Positive-QTOFsplash10-0ab9-2000900000-2b9127e2c069244a77d52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Nonacosanone 20V, Positive-QTOFsplash10-0a4i-9121600000-17554ea919e75aefa85e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Nonacosanone 40V, Positive-QTOFsplash10-0a4l-9000000000-30fa61ac5e907d3ad74d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Nonacosanone 10V, Negative-QTOFsplash10-00di-0000900000-c710084c5fae4eb906ad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Nonacosanone 20V, Negative-QTOFsplash10-00di-0000900000-40b1b9e60d0aeec511362021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Nonacosanone 40V, Negative-QTOFsplash10-0hvl-1219200000-6adb20a7c11b49a2d80a2021-09-25Wishart 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 IDFDB011838
KNApSAcK IDC00001262
Chemspider ID390213
KEGG Compound IDC08386
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound441490
PDB IDNot Available
ChEBI ID7612
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1130381
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.. .