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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:03 UTC
HMDB IDHMDB0000541
Secondary Accession Numbers
  • HMDB00541
Metabolite Identification
Common Name7b-Hydroxy-3-oxo-5b-cholanoic acid
Description7b-Hydroxy-3-oxo-5b-cholanoic acid was one of the bile acids present in significant proportions during early gestation, identified in amniotic fluid. (PMID 2373959 ). A bile acid. 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?1582752138
Synonyms
ValueSource
7b-Hydroxy-3-oxo-5b-cholanoateGenerator
(5b,7b)-7-Hydroxy-3-oxo-cholan-24-OateHMDB
(5b,7b)-7-Hydroxy-3-oxo-cholan-24-Oic acidHMDB
7b-Hydroxy-3-oxo-5b-cholan-24-OateHMDB
7b-Hydroxy-3-oxo-5b-cholan-24-Oic acidHMDB
Methyl (4R)-4-[(1S,2S,10R,11S,14R,15R)-2,15-dimethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acidHMDB
Methyl 3,7-dioxocholan-24-Oic acidHMDB
Chemical FormulaC25H38O4
Average Molecular Weight402.5668
Monoisotopic Molecular Weight402.277009704
IUPAC Namemethyl (4R)-4-[(1S,2S,10R,11S,14R,15R)-2,15-dimethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate
Traditional Name7b-hydroxy-3-oxo-5b-cholanoate
CAS Registry Number77060-26-5
SMILES
[H][C@@]12CC[C@H]([C@H](C)CCC(=O)OC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)CC2CC(=O)CC[C@]12C
InChI Identifier
InChI=1S/C25H38O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-20,23H,5-14H2,1-4H3/t15-,16?,18-,19+,20+,23+,24+,25-/m1/s1
InChI KeyUZRRNRRCPZZPNY-ZECRIGHZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentBile acids, alcohols and derivatives
Alternative Parents
Substituents
  • Bile acid, alcohol, or derivatives
  • 3-oxosteroid
  • 7-oxosteroid
  • Oxosteroid
  • Fatty acid methyl ester
  • Fatty acid ester
  • Fatty acyl
  • Methyl ester
  • Carboxylic acid ester
  • Cyclic ketone
  • Ketone
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen 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 Point171 - 173 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP3.74ALOGPS
logP4.45ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)19.52ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity112.09 m³·mol⁻¹ChemAxon
Polarizability47.31 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+196.01331661259
DarkChem[M-H]-192.15431661259
AllCCS[M+H]+201.65732859911
AllCCS[M-H]-201.97932859911
DeepCCS[M-2H]-239.82330932474
DeepCCS[M+Na]+215.19430932474
AllCCS[M+H]+201.732859911
AllCCS[M+H-H2O]+199.532859911
AllCCS[M+NH4]+203.632859911
AllCCS[M+Na]+204.232859911
AllCCS[M-H]-202.032859911
AllCCS[M+Na-2H]-203.432859911
AllCCS[M+HCOO]-205.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7b-Hydroxy-3-oxo-5b-cholanoic acid[H][C@@]12CC[C@H]([C@H](C)CCC(=O)OC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)CC2CC(=O)CC[C@]12C3088.1Standard polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid[H][C@@]12CC[C@H]([C@H](C)CCC(=O)OC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)CC2CC(=O)CC[C@]12C3107.0Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid[H][C@@]12CC[C@H]([C@H](C)CCC(=O)OC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)CC2CC(=O)CC[C@]12C3455.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #1COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3265.7Semi standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #1COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3268.5Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #1COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3726.6Standard polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #2COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3194.6Semi standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #2COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3222.1Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #2COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3708.1Standard polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #3COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3294.1Semi standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #3COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3247.7Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #3COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3702.4Standard polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #4COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3306.7Semi standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #4COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3279.3Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #4COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3695.8Standard polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #1COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3252.1Semi standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #1COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3287.1Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #1COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3733.3Standard polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #2COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3267.5Semi standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #2COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3301.6Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #2COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3729.6Standard polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #3COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3206.3Semi standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #3COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3219.2Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #3COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3734.3Standard polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #4COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3222.6Semi standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #4COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3270.3Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #4COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3736.5Standard polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #1COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3483.3Semi standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #1COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3527.8Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #1COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3837.1Standard polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #2COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3430.8Semi standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #2COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3389.8Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #2COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3819.6Standard polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #3COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3551.6Semi standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #3COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3450.2Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #3COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3816.6Standard polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #4COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3552.0Semi standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #4COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3496.6Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #4COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3811.1Standard polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #1COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3662.8Semi standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #1COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3635.3Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #1COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3915.3Standard polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #2COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3692.9Semi standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #2COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3694.2Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #2COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3913.5Standard polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #3COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3626.9Semi standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #3COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3500.9Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #3COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3909.6Standard polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #4COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3643.9Semi standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #4COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3562.1Standard non polar33892256
7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #4COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3915.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-0329000000-1e963f0efc062b4c2cb52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 10V, Positive-QTOFsplash10-0uk9-0009300000-5e68f1155f43364368d42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 20V, Positive-QTOFsplash10-0fi3-0009000000-5a0857da406ad953bdf72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 40V, Positive-QTOFsplash10-02dl-1219000000-395d89c81920965d46702017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 10V, Negative-QTOFsplash10-0udi-0005900000-d036026313030bd5da802017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 20V, Negative-QTOFsplash10-0uxr-1009500000-df1cd4b80e2081404b172017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 40V, Negative-QTOFsplash10-0006-9008000000-8a340a2d89e658182c002017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 10V, Negative-QTOFsplash10-0uxr-0005900000-0bc1a9421d158a94047f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 20V, Negative-QTOFsplash10-0uxr-2009600000-b4cde42c186303ed0ccc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 40V, Negative-QTOFsplash10-01r7-2039000000-23f857864c5619a6ddf52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 10V, Positive-QTOFsplash10-0udi-0019200000-a18b41e6209e796f3ccf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 20V, Positive-QTOFsplash10-0gbi-0069000000-88b60d74b3b44ae039a22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 40V, Positive-QTOFsplash10-052o-1972000000-a4d5bf25c6c82b5fdbf02021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen LocationsNot Available
Tissue Locations
  • Gall Bladder
  • Intestine
  • Kidney
  • Liver
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022104
KNApSAcK IDNot Available
Chemspider ID17215969
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5526
PubChem Compound22833531
PDB IDNot Available
ChEBI ID172644
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceBortolini, Olga; Fantin, Giancarlo; Fogagnolo, Marco; Forlani, Roberto; Maietti, Silvia; Pedrini, Paola. Improved Enantioselectivity in the Epoxidation of Cinnamic Acid Derivatives with Dioxiranes from Keto Bile Acids. Journal of Organic Chemistry (2002), 67(16), 5802-5806.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Goto J, Saisho Y, Nambara T: Studies on steroids. CCLII. Separation and characterization of 3-oxobile acids in serum by high-performance liquid chromatography with fluorescence detection. J Chromatogr. 1991 Jul 5;567(2):343-9. [PubMed:1939467 ]
  2. Nakagawa M, Setchell KD: Bile acid metabolism in early life: studies of amniotic fluid. J Lipid Res. 1990 Jun;31(6):1089-98. [PubMed:2373959 ]
  3. Koopman BJ, Wolthers BG, van der Molen JC, Nagel GT, Kruizinga W: Abnormal urinary bile acids in a patient suffering from cerebrotendinous xanthomatosis during oral administration of ursodeoxycholic acid. Biochim Biophys Acta. 1987 Feb 14;917(2):238-46. [PubMed:3801500 ]
  4. 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 ]
  5. 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 ]
  6. 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 ]
  7. 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 ]