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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:42:33 UTC
Update Date2021-09-26 23:16:38 UTC
HMDB IDHMDB0259217
Secondary Accession NumbersNone
Metabolite Identification
Common NameTriheptanoin
DescriptionTriheptanoin belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review very few articles have been published on Triheptanoin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triheptanoin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triheptanoin 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
Synonyms
ValueSource
GlyceroltriheptanoateMeSH
Glyceryl triheptanoateMeSH
Chemical FormulaC24H44O6
Average Molecular Weight428.61
Monoisotopic Molecular Weight428.313789137
IUPAC Name1,3-bis(heptanoyloxy)propan-2-yl heptanoate
Traditional Nametriheptanoin
CAS Registry NumberNot Available
SMILES
CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC
InChI Identifier
InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3
InChI KeyPJHKBYALYHRYSK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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
logP6.42ALOGPS
logP6.92ChemAxon
logS-6ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity117.06 m³·mol⁻¹ChemAxon
Polarizability52.67 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
DeepCCS[M+H]+217.10130932474
DeepCCS[M-H]-214.5530932474
DeepCCS[M-2H]-248.44930932474
DeepCCS[M+Na]+223.80130932474
AllCCS[M+H]+218.132859911
AllCCS[M+H-H2O]+216.532859911
AllCCS[M+NH4]+219.532859911
AllCCS[M+Na]+220.032859911
AllCCS[M-H]-202.132859911
AllCCS[M+Na-2H]-204.032859911
AllCCS[M+HCOO]-206.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TriheptanoinCCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC3595.5Standard polar33892256
TriheptanoinCCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC2483.0Standard non polar33892256
TriheptanoinCCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC2759.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Triheptanoin GC-MS (Non-derivatized) - 70eV, Positivesplash10-000b-9578000000-b9842d6ecdbcf554d3492017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triheptanoin 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 - Triheptanoin 10V, Positive-QTOFsplash10-01r2-1984800000-fd1867ef58ec4a3212c02017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triheptanoin 20V, Positive-QTOFsplash10-01w1-5942100000-8c39b9521c0aaae03c342017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triheptanoin 40V, Positive-QTOFsplash10-00rl-9523000000-f4c64e40e5a4a8b245d82017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triheptanoin 10V, Negative-QTOFsplash10-004i-0922300000-3c0aa35f25865a3a3b222017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triheptanoin 20V, Negative-QTOFsplash10-01t9-1911000000-f983cfade2d4846a7bbf2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triheptanoin 40V, Negative-QTOFsplash10-004i-2900000000-238825c777e1689058152017-07-26Wishart LabView Spectrum
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 IDDB11677
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID62497
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTriheptanoin
METLIN IDNot Available
PubChem CompoundNot Available
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 ]