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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:34 -0600
Update Date	2015-09-08 17:48:34 -0600
Secondary Accession Numbers	ECMDB24027
Identification
Name:	Tetrahydrocorticosterone
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0x72a687f0> Close
Synonyms:	Value Source (3a,5b,11b)-3,11,21-Trihydroxy-pregnan-20-one HMDB 3a,11b,21-Trihydroxy-5b-pregnan-20-one HMDB 3a,5b-Tetrahydrocorticosterone HMDB 5b-Pregnane-3a,11b,21-triol-20-one HMDB Tetrahydro-corticosterone HMDB
Chemical Formula:	C21H34O4
Weight:	Average: 350.4923 Monoisotopic: 350.245709576
InChI Key:	RHQQHZQUAMFINJ-DSCSGEDNSA-N
InChI:	InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14?,15+,16-,17+,19-,20+,21+/m1/s1
CAS number:	Not Available
IUPAC Name:	1-[(1S,2S,5R,7R,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethan-1-one
Traditional IUPAC Name:	1-[(1S,2S,5R,7R,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethanone
SMILES:	[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])C2CC[C@]2([H])C[C@H](O)CC[C@]12C
Chemical Taxonomy
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.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives
Sub Class	Hydroxysteroids
Direct Parent	21-hydroxysteroids
Alternative Parents	Gluco/mineralocorticoids, progestogins and derivatives 20-oxosteroids 3-alpha-hydroxysteroids 11-beta-hydroxysteroids Alpha-hydroxy ketones Secondary alcohols Cyclic alcohols and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives
Substituents	Progestogin-skeleton 21-hydroxysteroid 20-oxosteroid Pregnane-skeleton 3-hydroxysteroid Oxosteroid 11-beta-hydroxysteroid 11-hydroxysteroid 3-alpha-hydroxysteroid Cyclic alcohol Alpha-hydroxy ketone Ketone Secondary alcohol Alcohol Hydrocarbon derivative Organooxygen compound Organic oxide Organic oxygen compound Primary alcohol Carbonyl group Aliphatic homopolycyclic compound
Molecular Framework	Aliphatic homopolycyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.12 g/L ALOGPS logP 2.07 ALOGPS logP 1.86 ChemAxon logS -3.5 ALOGPS pKa (Strongest Acidic) 13.86 ChemAxon pKa (Strongest Basic) -0.25 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 77.76 Ų ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 96.2 m³·mol⁻¹ ChemAxon Polarizability 39.88 ų ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-029l-1869000000-147d3437cb49ea8367e5 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive splash10-0udi-1201290000-a7199115db1b1b1af18a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0fsi-0019000000-af4f3ddd3ced5ac6a173 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0159-0139000000-18a0ded92a545e3c90c5 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0kor-3193000000-9a25977072100bec8900 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0002-0009000000-52ceed4bcc2f2e338ba5 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-00ls-1029000000-8c2fa7b60265d580fd01 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0adl-4094000000-354b1a13a490563ea7b9 View in MoNA
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID Not Available HMDB ID HMDB0000268 Pubchem Compound ID 9863245 Kegg ID C05476 ChemSpider ID 8038941 Wikipedia ID Tetrahydrocorticosterone BioCyc ID Not Available