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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:40 -0600
Update Date	2016-09-13 16:35:33 -0600
Secondary Accession Numbers	ECMDB24039
Identification
Name:	3a,4b,7a-Trihydroxy-5b-cholanoic acid
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xae6ddc5c> Close
Synonyms:	3a,4b,7a-Trihydroxy-5b-cholanoate
Chemical Formula:
Weight:	Average: Not Available Monoisotopic: Not Available
InChI Key:	Not Available
InChI:	Not Available
CAS number:	Not Available
IUPAC Name:	(4S)-4-[(1S,2R,5R,6R,7S,9R,10S,11S,15R)-5,6,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid
Traditional IUPAC Name:	3,4,7-trihydroxycholanoic acid
SMILES:	Not Available
Chemical Taxonomy
Description	belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives
Sub Class	Bile acids, alcohols and derivatives
Direct Parent	Trihydroxy bile acids, alcohols and derivatives
Alternative Parents	7-hydroxysteroids 3-alpha-hydroxysteroids Secondary alcohols Cyclic alcohols and derivatives Polyols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	Trihydroxy bile acid, alcohol, or derivatives 3-hydroxysteroid 4-hydroxysteroid 7-hydroxysteroid 3-alpha-hydroxysteroid Hydroxysteroid Cyclic alcohol Secondary alcohol Carboxylic acid derivative Carboxylic acid Polyol Monocarboxylic acid or derivatives Organic oxide Alcohol Organic oxygen compound Hydrocarbon derivative Carbonyl group Organooxygen compound Aliphatic homopolycyclic compound
Molecular Framework	Aliphatic homopolycyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	-1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.068 g/L ALOGPS logP 2.11 ALOGPS logP 2.72 ChemAxon logS -3.8 ALOGPS pKa (Strongest Acidic) 4.6 ChemAxon pKa (Strongest Basic) -2.8 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 97.99 Ų ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 110.56 m³·mol⁻¹ ChemAxon Polarizability 47.05 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:	Not Available
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 HMDB0000320 Pubchem Compound ID 53477681 Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available