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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-05-22 14:17:54 UTC
Update Date2022-03-07 02:49:16 UTC
HMDB IDHMDB0002486
Secondary Accession Numbers
  • HMDB02486
Metabolite Identification
Common NameTaurochenodeoxycholate-3-sulfate
DescriptionTaurochenodeoxycholate-3-sulfate is a bile salt formed in the liver by conjugation of chenodeoxycholate with taurine, usually as the sodium salt. Under normal circumstances, bile acid sulfation is a minor pathway. However in the presence of cholestasis, the fraction of the bile acid pool which is sulfated increases. Sulfation of bile acids increases the aqueous solubility of the amphipathic compounds and results in more efficient renal clearance as well as in decreased reabsorption from the intestinal lumen. Bile acids are steroid acids found predominantly in the bile of mammals. The distinction between different bile acids is minute, depending only on the presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g. membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues (PMID: 11316487 , 16037564 , 12576301 , 11907135 ).
Structure
Data?1582752250
Synonyms
ValueSource
Taurochenodeoxycholate-3-sulphateGenerator
Taurochenodeoxycholic acid-3-sulfuric acidGenerator
Taurochenodeoxycholic acid-3-sulphuric acidGenerator
Taurochenodeoxycholic acid 3-sulfateHMDB
Taurochenodeoxycholic acid 3-sulphateHMDB
Taurochenodeoxycholic acid 3a-sulfateHMDB
Taurochenodeoxycholic acid 3a-sulphateHMDB
Chemical FormulaC26H45NO9S2
Average Molecular Weight579.767
Monoisotopic Molecular Weight579.253573423
IUPAC Name(1S,2S,5R,7R,9R,10R,11S,14R,15R,16R)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5-sulfonic acid
Traditional Name(1S,2S,5R,7R,9R,10R,11S,14R,15R,16R)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5-sulfonic acid
CAS Registry Number67030-59-5
SMILES
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)S(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O
InChI Identifier
InChI=1S/C26H45NO9S2/c1-15(4-7-23(30)27-10-11-37(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(38(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22-,24+,25+,26-/m1/s1
InChI KeyIJHJZQKOSUFQCX-WZJRQFJBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentTaurinated bile acids and derivatives
Alternative Parents
Substituents
  • Taurinated bile acid
  • Dihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • 12-hydroxysteroid
  • Hydroxysteroid
  • 7-hydroxysteroid
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Alkanesulfonic acid
  • Cyclic alcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP-0.86ALOGPS
logP-1.5ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)0.31ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area178.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity140.71 m³·mol⁻¹ChemAxon
Polarizability61.32 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-256.44430932474
DeepCCS[M+Na]+230.46430932474
AllCCS[M+H]+228.032859911
AllCCS[M+H-H2O]+227.132859911
AllCCS[M+NH4]+228.932859911
AllCCS[M+Na]+229.132859911
AllCCS[M-H]-221.032859911
AllCCS[M+Na-2H]-224.132859911
AllCCS[M+HCOO]-227.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Taurochenodeoxycholate-3-sulfate[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)S(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O6236.5Standard polar33892256
Taurochenodeoxycholate-3-sulfate[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)S(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O4493.6Standard non polar33892256
Taurochenodeoxycholate-3-sulfate[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)S(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O5227.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Taurochenodeoxycholate-3-sulfate,1TMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C4561.7Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,1TMS,isomer #2C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O4642.9Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,1TMS,isomer #3C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O4772.3Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,1TMS,isomer #4C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O4794.5Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,1TMS,isomer #5C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O4648.2Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C4442.2Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TMS,isomer #10C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O4735.9Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TMS,isomer #2C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C4551.0Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TMS,isomer #3C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4515.7Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TMS,isomer #4C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C4439.5Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TMS,isomer #5C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O4657.8Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TMS,isomer #6C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O4611.6Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TMS,isomer #7C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O4540.1Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TMS,isomer #8C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O4802.8Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TMS,isomer #9C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O4643.4Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C4440.8Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C5032.5Standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C5760.1Standard polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #10C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O4718.6Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #10C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O5090.0Standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #10C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O5660.6Standard polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #2C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4405.1Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #2C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4993.0Standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #2C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5785.9Standard polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #3C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C4359.5Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #3C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C5095.3Standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #3C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C5865.1Standard polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #4C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4511.4Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #4C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5013.8Standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #4C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5686.6Standard polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #5C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C4486.2Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #5C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C5110.3Standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #5C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C5787.3Standard polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #6C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4381.2Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #6C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5081.5Standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #6C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5774.8Standard polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #7C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O4604.3Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #7C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O5008.5Standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #7C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O5621.2Standard polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #8C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O4583.9Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #8C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O5107.4Standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #8C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O5723.5Standard polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #9C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O4477.9Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #9C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O5078.0Standard non polar33892256
Taurochenodeoxycholate-3-sulfate,3TMS,isomer #9C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O5709.9Standard polar33892256
Taurochenodeoxycholate-3-sulfate,4TMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4410.4Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,4TMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5149.7Standard non polar33892256
Taurochenodeoxycholate-3-sulfate,4TMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5473.1Standard polar33892256
Taurochenodeoxycholate-3-sulfate,4TMS,isomer #2C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C4403.5Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,4TMS,isomer #2C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C5242.1Standard non polar33892256
Taurochenodeoxycholate-3-sulfate,4TMS,isomer #2C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C5534.7Standard polar33892256
Taurochenodeoxycholate-3-sulfate,4TMS,isomer #3C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4316.5Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,4TMS,isomer #3C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5212.2Standard non polar33892256
Taurochenodeoxycholate-3-sulfate,4TMS,isomer #3C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5528.4Standard polar33892256
Taurochenodeoxycholate-3-sulfate,4TMS,isomer #4C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4458.5Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,4TMS,isomer #4C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5229.6Standard non polar33892256
Taurochenodeoxycholate-3-sulfate,4TMS,isomer #4C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5505.9Standard polar33892256
Taurochenodeoxycholate-3-sulfate,4TMS,isomer #5C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O4532.1Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,4TMS,isomer #5C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O5225.1Standard non polar33892256
Taurochenodeoxycholate-3-sulfate,4TMS,isomer #5C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O5437.9Standard polar33892256
Taurochenodeoxycholate-3-sulfate,1TBDMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C4794.2Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,1TBDMS,isomer #2C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O4870.6Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,1TBDMS,isomer #3C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O5000.9Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,1TBDMS,isomer #4C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O5028.0Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,1TBDMS,isomer #5C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O4940.2Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TBDMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C4883.4Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TBDMS,isomer #10C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O5246.3Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TBDMS,isomer #2C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C4996.5Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TBDMS,isomer #3C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C4954.4Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TBDMS,isomer #4C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C4934.8Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TBDMS,isomer #5C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O5093.2Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TBDMS,isomer #6C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O5046.9Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TBDMS,isomer #7C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O)C[C@H]1C[C@H]3O5025.8Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TBDMS,isomer #8C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O5284.4Semi standard non polar33892256
Taurochenodeoxycholate-3-sulfate,2TBDMS,isomer #9C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](S(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O5151.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kb-0236980000-a5c926844ec85972f6872017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (1 TMS) - 70eV, Positivesplash10-0079-3134349000-19768c83e52981d136e72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS ("Taurochenodeoxycholate-3-sulfate,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurochenodeoxycholate-3-sulfate GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurochenodeoxycholate-3-sulfate 10V, Positive-QTOFsplash10-03dl-0200390000-6c8370b63166f624299d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurochenodeoxycholate-3-sulfate 20V, Positive-QTOFsplash10-0a6r-1900730000-bc90333945f710ff316d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurochenodeoxycholate-3-sulfate 40V, Positive-QTOFsplash10-004i-4905410000-48ca7f220e631b0cbec42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurochenodeoxycholate-3-sulfate 10V, Negative-QTOFsplash10-004i-0000190000-2db93002e5e30ef4915b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurochenodeoxycholate-3-sulfate 20V, Negative-QTOFsplash10-0259-4500690000-bf7d1eb55404f0343bdc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurochenodeoxycholate-3-sulfate 40V, Negative-QTOFsplash10-001i-9200000000-7947384d72b4445e0c1b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurochenodeoxycholate-3-sulfate 10V, Negative-QTOFsplash10-004i-0000090000-a9fb7801669e515fe4ad2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurochenodeoxycholate-3-sulfate 20V, Negative-QTOFsplash10-004i-1000090000-ac3b3ce566a07a39b1c32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurochenodeoxycholate-3-sulfate 40V, Negative-QTOFsplash10-003r-9201060000-04c88c598c607ed61c5a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurochenodeoxycholate-3-sulfate 10V, Positive-QTOFsplash10-01q9-0000190000-a765812bc82b374ba9a32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurochenodeoxycholate-3-sulfate 20V, Positive-QTOFsplash10-07jj-1200920000-55fab36b38821632c4f32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurochenodeoxycholate-3-sulfate 40V, Positive-QTOFsplash10-001m-9302500000-b609692b1e21d6815f8a2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023011
KNApSAcK IDNot Available
Chemspider ID24850141
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6697
PubChem Compound44263374
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. St-Pierre MV, Kullak-Ublick GA, Hagenbuch B, Meier PJ: Transport of bile acids in hepatic and non-hepatic tissues. J Exp Biol. 2001 May;204(Pt 10):1673-86. [PubMed:11316487 ]
  2. Claudel T, Staels B, Kuipers F: The Farnesoid X receptor: a molecular link between bile acid and lipid and glucose metabolism. Arterioscler Thromb Vasc Biol. 2005 Oct;25(10):2020-30. Epub 2005 Jul 21. [PubMed:16037564 ]
  3. Chiang JY: Bile acid regulation of hepatic physiology: III. Bile acids and nuclear receptors. Am J Physiol Gastrointest Liver Physiol. 2003 Mar;284(3):G349-56. [PubMed:12576301 ]
  4. Davis RA, Miyake JH, Hui TY, Spann NJ: Regulation of cholesterol-7alpha-hydroxylase: BAREly missing a SHP. J Lipid Res. 2002 Apr;43(4):533-43. [PubMed:11907135 ]