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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:25 -0600
Update Date	2015-09-08 17:48:25 -0600
Secondary Accession Numbers	ECMDB24016
Identification
Name:	Taurocholic acid
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xab1ebdc8> Close
Synonyms:	Taurocholate
Chemical Formula:	C26H45NO7S
Weight:	Average: 515.703 Monoisotopic: 515.291673489
InChI Key:	WBWWGRHZICKQGZ-BKXUXKPJSA-N
InChI:	InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18?,19?,20?,21+,22-,24?,25?,26?/m0/s1
CAS number:	Not Available
IUPAC Name:	2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
Traditional IUPAC Name:	2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid
SMILES:	[H][C@@]12C[C@H](O)CCC1(C)C1C[C@H](O)C3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)NCCS(O)(=O)=O
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 12-hydroxysteroids Sulfonyls Organosulfonic acids Alkanesulfonic acids Secondary alcohols Cyclic alcohols and derivatives Propargyl-type 1,3-dipolar organic compounds Polyols Carboximidic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Substituents	Trihydroxy bile acid, alcohol, or derivatives 3-hydroxysteroid 12-hydroxysteroid Hydroxysteroid 3-alpha-hydroxysteroid 7-hydroxysteroid Cyclic alcohol Organic sulfonic acid or derivatives Organosulfonic acid or derivatives Organosulfonic acid Sulfonyl Alkanesulfonic acid Secondary alcohol Carboximidic acid Polyol Carboximidic acid derivative Organic 1,3-dipolar compound Propargyl-type 1,3-dipolar organic compound Alcohol Organosulfur compound Organooxygen compound Organonitrogen compound Organopnictogen compound Organic oxygen compound Organic oxide Hydrocarbon derivative Organic nitrogen compound Aliphatic homopolycyclic compound
Molecular Framework	Aliphatic homopolycyclic compounds
External Descriptors	amino sulfonic acid (CHEBI:28865 ) bile acid taurine conjugate (CHEBI:28865 ) Taurine conjugates (LMST05040001 )
Physical Properties
State:	Not Available
Charge:	-1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.077 g/L ALOGPS logP 0.79 ALOGPS logP -0.24 ChemAxon logS -3.8 ALOGPS pKa (Strongest Acidic) -0.88 ChemAxon pKa (Strongest Basic) -0.053 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 7 ChemAxon Hydrogen Donor Count 5 ChemAxon Polar Surface Area 144.16 Ų ChemAxon Rotatable Bond Count 7 ChemAxon Refractivity 132.19 m³·mol⁻¹ ChemAxon Polarizability 57.36 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 (TMS_1_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_3_4) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_3_5) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_3_6) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_3_7) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_3_8) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_3_9) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_3_10) - 70eV, Positive Not Available View in JSpectraViewer LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ , negative splash10-03di-0000090000-911b2f8adf5d8a253a26 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ , negative splash10-03di-0000090000-229891181661857b574b View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ , negative splash10-03di-0000090000-e3b432e2a36b91fb1106 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ , negative splash10-03di-0000090000-afa59839c0e5c1b1f875 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ , negative splash10-03di-0000090000-b29692cfc9f66c4205c5 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-IT , negative splash10-0gvk-0019610000-6cd348047dc06e3abb7e View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ , positive splash10-014i-0010390000-b424218e255bf3091fda View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ , positive splash10-0a4i-0191200000-4fddfc0190213d6555ee View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ , positive splash10-08i9-0590000000-c210cb519c7e4192622e View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ , positive splash10-0w29-0900000000-42467048740170d1f693 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-IT , positive splash10-0002-0000940000-6c3a6cb6cef0d74f2139 View in MoNA LC-MS/MS LC-MS/MS Spectrum - 10V, Negative splash10-03di-0000090000-21f22221a28d374a2518 View in MoNA LC-MS/MS LC-MS/MS Spectrum - 10V, Positive splash10-03di-0000900000-bc321572fda51c26ea4b View in MoNA LC-MS/MS LC-MS/MS Spectrum - 40V, Positive splash10-004i-2961000000-2ad87ae8f70b4deb4613 View in MoNA LC-MS/MS LC-MS/MS Spectrum - 35V, Negative splash10-03di-0030090000-4366a02ee69b6b2b9a47 View in MoNA LC-MS/MS LC-MS/MS Spectrum - 20V, Positive splash10-03di-0114900000-263e4adb5d4c8f0a9166 View in MoNA LC-MS/MS LC-MS/MS Spectrum - 20V, Positive splash10-03di-0000900000-ffd27384b632f9e9db56 View in MoNA LC-MS/MS LC-MS/MS Spectrum - 40V, Positive splash10-01p9-0389300000-86e8186c77b1ec43a6b7 View in MoNA LC-MS/MS LC-MS/MS Spectrum - 10V, Positive splash10-014j-0000960000-cd066ae54dc0cc5a21fe View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-00ea-0601910000-36005a0ab81d9a5c22c7 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-00di-2901200000-0277ee57e5a77bb559ed View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-006x-8903200000-6e18275cb262330c1d11 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-03dj-3102890000-14b58b657187799f4abd View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-01qa-6404930000-b60c0ef5b779fc055945 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-000x-9101100000-30f5c6ad01e5a5d282da View in MoNA 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 2D NMR [1H,13C] 2D NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 28865 HMDB ID HMDB0000036 Pubchem Compound ID 6675 Kegg ID C05122 ChemSpider ID 6423 Wikipedia ID Taurocholic_acid BioCyc ID Not Available