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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 18:42:01 UTC
Update Date2022-03-07 03:18:21 UTC
HMDB IDHMDB0240728
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlycocholic acid 3-sulfate
Description2-({4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetic acid belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. 2-({4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetic acid is possibly neutral.
Structure
Thumb
Synonyms
ValueSource
2-({4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetateGenerator
2-({4-[9,16-dihydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetateGenerator
2-({4-[9,16-dihydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetic acidGenerator
Chemical FormulaC26H43NO9S
Average Molecular Weight545.69
Monoisotopic Molecular Weight545.265853143
IUPAC Name2-{4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido}acetic acid
Traditional Name{4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido}acetic acid
CAS Registry NumberNot Available
SMILES
CC(CCC(=O)NCC(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CC(O)C12C)OS(O)(=O)=O
InChI Identifier
InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)
InChI KeyZXUWKFXQTSOVDY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentGlycinated bile acids and derivatives
Alternative Parents
Substituents
  • Glycinated bile acid
  • Dihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • Sulfated steroid skeleton
  • 12-hydroxysteroid
  • Hydroxysteroid
  • 7-hydroxysteroid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Sulfate-ester
  • Sulfuric acid monoester
  • Fatty acyl
  • Alkyl sulfate
  • Sulfuric acid ester
  • N-acyl-amine
  • Fatty amide
  • Organic sulfuric acid or derivatives
  • Cyclic alcohol
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organonitrogen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP0ALOGPS
logP-0.21ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
pKa (Strongest Basic)-0.15ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area170.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity133.58 m³·mol⁻¹ChemAxon
Polarizability58.43 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]-251.99230932474
DeepCCS[M+Na]+227.55930932474
AllCCS[M+H]+225.032859911
AllCCS[M+H-H2O]+223.832859911
AllCCS[M+NH4]+226.132859911
AllCCS[M+Na]+226.432859911
AllCCS[M-H]-218.032859911
AllCCS[M+Na-2H]-220.732859911
AllCCS[M+HCOO]-223.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Glycocholic acid 3-sulfateCC(CCC(=O)NCC(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CC(O)C12C)OS(O)(=O)=O5198.5Standard polar33892256
Glycocholic acid 3-sulfateCC(CCC(=O)NCC(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CC(O)C12C)OS(O)(=O)=O3075.3Standard non polar33892256
Glycocholic acid 3-sulfateCC(CCC(=O)NCC(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CC(O)C12C)OS(O)(=O)=O4631.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glycocholic acid 3-sulfate,1TMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C4646.5Semi standard non polar33892256
Glycocholic acid 3-sulfate,1TMS,isomer #2CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C4646.3Semi standard non polar33892256
Glycocholic acid 3-sulfate,1TMS,isomer #3CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C4631.1Semi standard non polar33892256
Glycocholic acid 3-sulfate,1TMS,isomer #4CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C4697.5Semi standard non polar33892256
Glycocholic acid 3-sulfate,1TMS,isomer #5CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C4622.0Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C4572.0Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TMS,isomer #10CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C4620.2Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TMS,isomer #2CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C4543.6Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TMS,isomer #3CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C4613.4Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TMS,isomer #4CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C4588.6Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TMS,isomer #5CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C4551.7Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TMS,isomer #6CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C4625.9Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TMS,isomer #7CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C4548.4Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TMS,isomer #8CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C4608.3Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TMS,isomer #9CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C4540.0Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C4376.7Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TMS,isomer #10CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C4443.1Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TMS,isomer #2CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C4452.7Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TMS,isomer #3CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C4422.6Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TMS,isomer #4CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C4430.6Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TMS,isomer #5CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C4422.7Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TMS,isomer #6CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C4501.9Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TMS,isomer #7CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C4439.2Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TMS,isomer #8CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C4388.1Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TMS,isomer #9CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C4438.9Semi standard non polar33892256
Glycocholic acid 3-sulfate,4TMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C4235.8Semi standard non polar33892256
Glycocholic acid 3-sulfate,4TMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C4687.5Standard non polar33892256
Glycocholic acid 3-sulfate,4TMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C4956.8Standard polar33892256
Glycocholic acid 3-sulfate,4TMS,isomer #2CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C4237.6Semi standard non polar33892256
Glycocholic acid 3-sulfate,4TMS,isomer #2CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C4727.4Standard non polar33892256
Glycocholic acid 3-sulfate,4TMS,isomer #2CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C5031.1Standard polar33892256
Glycocholic acid 3-sulfate,4TMS,isomer #3CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C4291.5Semi standard non polar33892256
Glycocholic acid 3-sulfate,4TMS,isomer #3CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C4802.8Standard non polar33892256
Glycocholic acid 3-sulfate,4TMS,isomer #3CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C5146.4Standard polar33892256
Glycocholic acid 3-sulfate,4TMS,isomer #4CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C4289.5Semi standard non polar33892256
Glycocholic acid 3-sulfate,4TMS,isomer #4CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C4813.0Standard non polar33892256
Glycocholic acid 3-sulfate,4TMS,isomer #4CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C5113.0Standard polar33892256
Glycocholic acid 3-sulfate,4TMS,isomer #5CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C4256.7Semi standard non polar33892256
Glycocholic acid 3-sulfate,4TMS,isomer #5CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C4719.4Standard non polar33892256
Glycocholic acid 3-sulfate,4TMS,isomer #5CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C5014.2Standard polar33892256
Glycocholic acid 3-sulfate,1TBDMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C4900.8Semi standard non polar33892256
Glycocholic acid 3-sulfate,1TBDMS,isomer #2CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C4881.6Semi standard non polar33892256
Glycocholic acid 3-sulfate,1TBDMS,isomer #3CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C4864.4Semi standard non polar33892256
Glycocholic acid 3-sulfate,1TBDMS,isomer #4CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C4902.4Semi standard non polar33892256
Glycocholic acid 3-sulfate,1TBDMS,isomer #5CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C4862.5Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C5072.4Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #10CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C5080.5Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #2CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5041.3Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #3CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C5075.3Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #4CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C5089.7Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #5CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5036.1Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #6CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C5048.5Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #7CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C5034.7Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #8CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5037.1Semi standard non polar33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #9CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5018.1Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5125.7Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #10CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5139.6Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #2CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C5131.1Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #3CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C5147.4Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #4CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5117.1Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #5CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5150.0Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #6CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C5198.4Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #7CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5115.6Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #8CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C5114.9Semi standard non polar33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #9CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C5137.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS ("Glycocholic acid 3-sulfate,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_9) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycocholic acid 3-sulfate 10V, Negative-QTOFsplash10-0006-0000090000-666e510205bd7909e28c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycocholic acid 3-sulfate 20V, Negative-QTOFsplash10-004l-4000790000-f368118ea9b45b043daf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycocholic acid 3-sulfate 40V, Negative-QTOFsplash10-05g1-9002210000-9680056954992689365b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycocholic acid 3-sulfate 10V, Positive-QTOFsplash10-002b-0000390000-b706482e1a2d064f9b222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycocholic acid 3-sulfate 20V, Positive-QTOFsplash10-0f8i-1035920000-f79f72048bca9c272efd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycocholic acid 3-sulfate 40V, Positive-QTOFsplash10-0aba-9237100000-9a33ce365532e4c9174a2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available