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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:58:03 UTC
Update Date2021-09-26 23:00:22 UTC
HMDB IDHMDB0249455
Secondary Accession NumbersNone
Metabolite Identification
Common NameButanedioic acid, octenyl-
DescriptionButanedioic acid, octenyl-, also known as octenyl butanedioic acid or octenyl succinate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Butanedioic acid, octenyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butanedioic acid, octenyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butanedioic acid, octenyl- 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
Octenyl butanedioic acidMeSH
Octenyl succinateMeSH
Octenyl succinate, dipotassium saltMeSH
Octenyl succinate, disodium saltMeSH
Chemical FormulaC12H20O4
Average Molecular Weight228.288
Monoisotopic Molecular Weight228.136159124
IUPAC Name4-(oct-7-en-1-yloxy)-4-oxobutanoic acid
Traditional Name4-(oct-7-en-1-yloxy)-4-oxobutanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC(=O)OCCCCCCC=C
InChI Identifier
InChI=1S/C12H20O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h2H,1,3-10H2,(H,13,14)
InChI KeyGUOCOOQWZHQBJI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid
  • 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
logP2.64ALOGPS
logP2.55ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)4.26ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity60.63 m³·mol⁻¹ChemAxon
Polarizability25.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+156.34930932474
DeepCCS[M-H]-153.93130932474
DeepCCS[M-2H]-188.96930932474
DeepCCS[M+Na]+163.56830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Butanedioic acid, octenyl-OC(=O)CCC(=O)OCCCCCCC=C2844.6Standard polar33892256
Butanedioic acid, octenyl-OC(=O)CCC(=O)OCCCCCCC=C1582.9Standard non polar33892256
Butanedioic acid, octenyl-OC(=O)CCC(=O)OCCCCCCC=C1745.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Butanedioic acid, octenyl- GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ogu-9300000000-228858f6ebd3bad5e7592021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butanedioic acid, octenyl- GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butanedioic acid, octenyl- GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butanedioic acid, octenyl- GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanedioic acid, octenyl- 10V, Negative-QTOFsplash10-004i-3920000000-1ae1ee7e362bb0297cb72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanedioic acid, octenyl- 20V, Negative-QTOFsplash10-05di-9710000000-6b7d80548a6f8b6a3c8c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanedioic acid, octenyl- 40V, Negative-QTOFsplash10-05i0-9300000000-9295484382718bdf45e02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanedioic acid, octenyl- 10V, Positive-QTOFsplash10-08i0-9740000000-09e8b93153c38d2226bb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanedioic acid, octenyl- 20V, Positive-QTOFsplash10-053r-9200000000-4c0f03893ef3a63e123a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butanedioic acid, octenyl- 40V, Positive-QTOFsplash10-0aor-9200000000-3c84311bd58aed3d24f52021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID107180
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound120057
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 ]