Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:45:01 UTC
Update Date2021-09-26 23:04:27 UTC
HMDB IDHMDB0252073
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Ethanediol monoricinoleate
Description2-hydroxyethyl 12-hydroxyoctadec-9-enoate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on 2-hydroxyethyl 12-hydroxyoctadec-9-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-ethanediol monoricinoleate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Ethanediol monoricinoleate 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
2-Hydroxyethyl 12-hydroxyoctadec-9-enoic acidGenerator
1,2-Ethanediol monoricinoleic acidGenerator
Chemical FormulaC20H38O4
Average Molecular Weight342.52
Monoisotopic Molecular Weight342.277009704
IUPAC Name2-hydroxyethyl 12-hydroxyoctadec-9-enoate
Traditional Name2-hydroxyethyl 12-hydroxyoctadec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCC(O)CC=CCCCCCCCC(=O)OCCO
InChI Identifier
InChI=1S/C20H38O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h9,12,19,21-22H,2-8,10-11,13-18H2,1H3
InChI KeyXLMXUUQMSMKFMH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Fatty acid ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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
logP5.53ALOGPS
logP4.85ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)15.1ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity100.13 m³·mol⁻¹ChemAxon
Polarizability43.55 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]+190.40430932474
DeepCCS[M-H]-188.04630932474
DeepCCS[M-2H]-221.03530932474
DeepCCS[M+Na]+196.72530932474
AllCCS[M+H]+193.332859911
AllCCS[M+H-H2O]+190.732859911
AllCCS[M+NH4]+195.632859911
AllCCS[M+Na]+196.332859911
AllCCS[M-H]-190.332859911
AllCCS[M+Na-2H]-192.232859911
AllCCS[M+HCOO]-194.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-Ethanediol monoricinoleateCCCCCCC(O)CC=CCCCCCCCC(=O)OCCO2941.5Standard polar33892256
1,2-Ethanediol monoricinoleateCCCCCCC(O)CC=CCCCCCCCC(=O)OCCO2401.6Standard non polar33892256
1,2-Ethanediol monoricinoleateCCCCCCC(O)CC=CCCCCCCCC(=O)OCCO2624.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Ethanediol monoricinoleate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kb-9451000000-064a6eeaad8dd449d5dc2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Ethanediol monoricinoleate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Ethanediol monoricinoleate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Ethanediol monoricinoleate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Ethanediol monoricinoleate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Ethanediol monoricinoleate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Ethanediol monoricinoleate GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Ethanediol monoricinoleate GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediol monoricinoleate 10V, Positive-QTOFsplash10-004i-3169000000-a738c8ba30ee2ac61e8c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediol monoricinoleate 20V, Positive-QTOFsplash10-03gj-9644000000-d2de244cdc1c75619abf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediol monoricinoleate 40V, Positive-QTOFsplash10-0aba-9300000000-6f1ec68635c516dc32752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediol monoricinoleate 10V, Negative-QTOFsplash10-004m-0093000000-86dafc09f366deb0d47b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediol monoricinoleate 20V, Negative-QTOFsplash10-004l-4092000000-9236b2cbe38e32afb5482021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediol monoricinoleate 40V, Negative-QTOFsplash10-004j-2190000000-00179cf3e37a2ec7a1c12021-10-12Wishart 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 ID2341166
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3084042
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 ]