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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:07:54 UTC
Update Date2021-09-26 23:02:43 UTC
HMDB IDHMDB0250972
Secondary Accession NumbersNone
Metabolite Identification
Common NameDelmadinone acetate
DescriptionDelmadinone acetate belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review a significant number of articles have been published on Delmadinone acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Delmadinone acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Delmadinone acetate 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
Delmadinone acetic acidGenerator
Chemical FormulaC23H27ClO4
Average Molecular Weight402.92
Monoisotopic Molecular Weight402.159787
IUPAC Name14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-trien-14-yl acetate
Traditional Name14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-trien-14-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)C=CC4(C)C3CCC12C)C(C)=O
InChI Identifier
InChI=1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3
InChI KeyCGBCCZZJVKUAMX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassPregnane steroids
Direct ParentGluco/mineralocorticoids, progestogins and derivatives
Alternative Parents
Substituents
  • Progestogin-skeleton
  • Steroid ester
  • 20-oxosteroid
  • 3-oxo-delta-1,4-steroid
  • 3-oxosteroid
  • 6-halo-steroid
  • Halo-steroid
  • Oxosteroid
  • Delta-1,4-steroid
  • Alpha-acyloxy ketone
  • Carboxylic acid ester
  • Cyclic ketone
  • Ketone
  • Carboxylic acid derivative
  • Chloroalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl chloride
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organochloride
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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 Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10(3.61) g/LALOGPS
logP10(3.71) g/LChemAxon
logS10(-5.5) g/LALOGPS
pKa (Strongest Acidic)17.83ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.44 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity110.18 m³·mol⁻¹ChemAxon
Polarizability42.94 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Delmadinone acetateCC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)C=CC4(C)C3CCC12C)C(C)=O4057.8Standard polarLange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Delmadinone acetateCC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)C=CC4(C)C3CCC12C)C(C)=O2840.9Standard non polarLange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Delmadinone acetateCC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)C=CC4(C)C3CCC12C)C(C)=O3278.4Semi standard non polarLange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Delmadinone acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00y3-1092000000-c1f9104f4743f0d28b772021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Delmadinone acetate 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 - Delmadinone acetate 10V, Positive-QTOFsplash10-0udi-0016900000-eae2e44983d192141aa62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delmadinone acetate 20V, Positive-QTOFsplash10-0fmi-0097200000-2fb23c920e020ef86d462021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delmadinone acetate 40V, Positive-QTOFsplash10-0pb9-1491100000-64dca14c6fd59a8f0dc82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delmadinone acetate 10V, Negative-QTOFsplash10-0udi-1004900000-e8c814cf5b6216c95e172021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delmadinone acetate 20V, Negative-QTOFsplash10-052g-4039100000-7644a4f3996f9f35c2332021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delmadinone acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-33de3c366a72f6d7724b2021-10-12Wishart 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 ID24407
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDelmadinone acetate
METLIN IDNot Available
PubChem Compound26196
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 ]