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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-12 00:34:19 UTC
Update Date2021-09-26 23:18:27 UTC
HMDB IDHMDB0260365
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexatriaconta-21,24,27,30-tetraen-16-one
Descriptionhexatriaconta-21,24,27,30-tetraen-16-one 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. Based on a literature review very few articles have been published on hexatriaconta-21,24,27,30-tetraen-16-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexatriaconta-21,24,27,30-tetraen-16-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexatriaconta-21,24,27,30-tetraen-16-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC36H64O
Average Molecular Weight512.907
Monoisotopic Molecular Weight512.495716681
IUPAC Namehexatriaconta-21,24,27,30-tetraen-16-one
Traditional Namehexatriaconta-21,24,27,30-tetraen-16-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)CCCCC=CCC=CCC=CCC=CCCCCC
InChI Identifier
InChI=1S/C36H64O/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-36(37)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,25,27H,3-10,12,14-16,19,22-24,26,28-35H2,1-2H3
InChI KeyFAGIHOPFVRXEBT-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 DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10.6ALOGPS
logP13.84ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity172.55 m³·mol⁻¹ChemAxon
Polarizability71.68 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
AllCCS[M+H]+237.64132859911
AllCCS[M+H-H2O]+236.09132859911
AllCCS[M+Na]+239.47332859911
AllCCS[M+NH4]+239.06632859911
AllCCS[M-H]-250.76932859911
AllCCS[M+Na-2H]-256.79332859911
AllCCS[M+HCOO]-263.51932859911
DeepCCS[M+H]+230.04330932474
DeepCCS[M-H]-227.49330932474
DeepCCS[M-2H]-261.96430932474
DeepCCS[M+Na]+237.33730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexatriaconta-21,24,27,30-tetraen-16-oneCCCCCCCCCCCCCCCC(=O)CCCCC=CCC=CCC=CCC=CCCCCC4310.0Standard polar33892256
Hexatriaconta-21,24,27,30-tetraen-16-oneCCCCCCCCCCCCCCCC(=O)CCCCC=CCC=CCC=CCC=CCCCCC3753.5Standard non polar33892256
Hexatriaconta-21,24,27,30-tetraen-16-oneCCCCCCCCCCCCCCCC(=O)CCCCC=CCC=CCC=CCC=CCCCCC3741.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hexatriaconta-21,24,27,30-tetraen-16-one,1TMS,isomer #1CCCCCC=CCC=CCC=CCC=CCCCC=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C3910.3Semi standard non polar33892256
Hexatriaconta-21,24,27,30-tetraen-16-one,1TMS,isomer #1CCCCCC=CCC=CCC=CCC=CCCCC=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C3724.6Standard non polar33892256
Hexatriaconta-21,24,27,30-tetraen-16-one,1TMS,isomer #1CCCCCC=CCC=CCC=CCC=CCCCC=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C3522.0Standard polar33892256
Hexatriaconta-21,24,27,30-tetraen-16-one,1TMS,isomer #2CCCCCC=CCC=CCC=CCC=CCCCCC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C3906.4Semi standard non polar33892256
Hexatriaconta-21,24,27,30-tetraen-16-one,1TMS,isomer #2CCCCCC=CCC=CCC=CCC=CCCCCC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C3724.1Standard non polar33892256
Hexatriaconta-21,24,27,30-tetraen-16-one,1TMS,isomer #2CCCCCC=CCC=CCC=CCC=CCCCCC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C3520.7Standard polar33892256
Hexatriaconta-21,24,27,30-tetraen-16-one,1TBDMS,isomer #1CCCCCC=CCC=CCC=CCC=CCCCC=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C4190.1Semi standard non polar33892256
Hexatriaconta-21,24,27,30-tetraen-16-one,1TBDMS,isomer #1CCCCCC=CCC=CCC=CCC=CCCCC=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C3834.0Standard non polar33892256
Hexatriaconta-21,24,27,30-tetraen-16-one,1TBDMS,isomer #1CCCCCC=CCC=CCC=CCC=CCCCC=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C3550.6Standard polar33892256
Hexatriaconta-21,24,27,30-tetraen-16-one,1TBDMS,isomer #2CCCCCC=CCC=CCC=CCC=CCCCCC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C4184.1Semi standard non polar33892256
Hexatriaconta-21,24,27,30-tetraen-16-one,1TBDMS,isomer #2CCCCCC=CCC=CCC=CCC=CCCCCC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C3834.0Standard non polar33892256
Hexatriaconta-21,24,27,30-tetraen-16-one,1TBDMS,isomer #2CCCCCC=CCC=CCC=CCC=CCCCCC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C3549.6Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53701110
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]