Record Information
Version1.0
Creation date2011-09-21 00:05:37 UTC
Update date2015-07-21 06:56:54 UTC
Primary IDFDB021945
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name18-Hydroxycorticosterone
Description18-Hydroxycorticosterone belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Thus, 18-hydroxycorticosterone is considered to be a steroid lipid molecule. 18-Hydroxycorticosterone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 18-Hydroxycorticosterone is a potentially toxic compound.
CAS Number561-65-9
Structure
Thumb
Synonyms
SynonymSource
11b,18,21-Trihydroxy-pregn-4-ene-3,20-dioneHMDB
18 HydrocorticosteroneHMDB
18 HydroxycorticosteroneHMDB
18-HydrocorticosteroneHMDB
Hydroxycorticosterone, 18HMDB
(11Β)-11,18,21-trihydroxypregn-4-ene-3,20-dioneHMDB
(11beta)-11,18,21-Trihydroxypregn-4-ene-3,20-dioneHMDB
11b,18,21-trihydroxy-pregn-4-ene-3,20-dionehmdb
18-Hydroxycorticosteronehmdb
Predicted Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP1.28ALOGPS
logP0.74ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)13.8ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity97.77 m³·mol⁻¹ChemAxon
Polarizability39.77 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H30O5
IUPAC name(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
InChI IdentifierInChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
InChI KeyHFSXHZZDNDGLQN-ZVIOFETBSA-N
Isomeric SMILES[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(CO)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
Average Molecular Weight362.4599
Monoisotopic Molecular Weight362.20932407
Classification
Description Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassHydroxysteroids
Direct Parent21-hydroxysteroids
Alternative Parents
Substituents
  • Progestogin-skeleton
  • 21-hydroxysteroid
  • Pregnane-skeleton
  • 20-oxosteroid
  • 18-hydroxysteroid
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • 11-hydroxysteroid
  • 11-beta-hydroxysteroid
  • Oxosteroid
  • Delta-4-steroid
  • Cyclohexenone
  • Alpha-hydroxy ketone
  • Cyclic alcohol
  • Ketone
  • Secondary alcohol
  • Cyclic ketone
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS18-Hydroxycorticosterone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-1639000000-7012f18a6579e07dc571Spectrum
Predicted GC-MS18-Hydroxycorticosterone, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-1410290000-5789e767e5a0058f10edSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01r2-0019000000-8a12570d1c1a01069d09Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-0119000000-2b8864299061070cced5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0019-3494000000-ebcb1ff70c533c4c9459Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-0a027947a1d058fb84b7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-1019000000-cb3605cb617647c036e0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-5094000000-8d05b88622baf6731c7fSpectrum
NMRNot Available
ChemSpider ID10748
ChEMBL IDNot Available
KEGG Compound IDC01124
Pubchem Compound ID11222
Pubchem Substance IDNot Available
ChEBI ID16485
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00319
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia ID18-Hydroxycorticosterone
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
SteroidogenesisSMP00130 map00140
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference