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Human Metabolome Database Version 3.5

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Showing metabocard for Beta-Cortolone (HMDB13221)

Record Information
Version 3.5
Creation Date 2009-11-30 08:51:13 -0700
Update Date 2013-02-08 17:29:56 -0700
HMDB ID HMDB13221
Secondary Accession Numbers None
Metabolite Identification
Common Name Beta-Cortolone
Description Beta-Cortolone is a Corticosteroid. Corticosteroids are a class of steroid hormones that are produced in the adrenal cortex and are transformed mainly by cytochrome P450 enzymes. Endogenous corticosteroids can be classified. as gluco- or mineralo-corticosteroids, many of which are intimately. related with biological enzyme activities. (PMID:19100888 Link_out).
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. b-Cortolon
  2. b-Cortolone
  3. beta-Cortolon
  4. beta-Cortolone
Chemical Formula C21H34O5
Average Molecular Weight 366.4917
Monoisotopic Molecular Weight 366.240624198
IUPAC Name (2S,5S,14S,15S)-14-(1,2-dihydroxyethyl)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one
Traditional IUPAC Name (2S,5S,14S,15S)-14-(1,2-dihydroxyethyl)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one
CAS Registry Number Not Available
SMILES C[C@]12CC(=O)C3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@@]2(O)C(O)CO
InChI Identifier InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12?,13-,14?,15?,17?,18?,19-,20-,21+/m0/s1
InChI Key JXCOSKURGJMQSG-YDGYSZIMSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Lipids
Class Steroids and Steroid Derivatives
Sub Class Gluco/mineralocorticoids, Progestogins and Derivatives
Other Descriptors
  • Aliphatic Homopolycyclic Compounds
Substituents
  • 1,2 Diol
  • 11 Keto Steroid
  • 17 Hydroxy Steroid
  • 3 Hydroxy Steroid
  • Bicyclohexane
  • Cyclic Alcohol
  • Cyclohexane
  • Decaline
  • Ketone
  • Primary Alcohol
  • Secondary Alcohol
  • Tertiary Alcohol
Direct Parent Gluco/mineralocorticoids, Progestogins and Derivatives
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
  • Food
Biofunction
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
Application
  • Nutrients
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 0.72 g/L ALOGPS
LogP 1.26 ALOGPS
LogP 0.88 ChemAxon
LogS -2.71 ALOGPS
pKa (strongest acidic) 12.99 ChemAxon
pKa (strongest basic) -1.4 ChemAxon
Hydrogen Acceptor Count 5 ChemAxon
Hydrogen Donor Count 4 ChemAxon
Polar Surface Area 97.99 A2 ChemAxon
Rotatable Bond Count 2 ChemAxon
Refractivity 97.44 ChemAxon
Polarizability 41.24 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB029340
KNApSAcK ID Not Available
Chemspider ID Not Available
KEGG Compound ID C05481 Link_out
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB13221 Link_out
Metagene Link HMDB13221 Link_out
METLIN ID Not Available
PubChem Compound 53481657 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References
  1. Cho HJ, Kim JD, Lee WY, Chung BC, Choi MH: Quantitative metabolic profiling of 21 endogenous corticosteroids in urine by liquid chromatography-triple quadrupole-mass spectrometry. Anal Chim Acta. 2009 Jan 19;632(1):101-8. Epub 2008 Nov 5. Pubmed: 19100888 Link_out