3Alpha,7beta,12beta-trihydroxy-5alpha-cholan-24-oic acid (CED0189506)

Record Information
Version1.0
Creation Date2026-04-06 09:14:35 UTC
Update Date2026-05-21 09:53:10 UTC
SynCED IDCED0189506
Secondary Accession Numbers
  • CHEM121326
Identification
Common Name3Alpha,7beta,12beta-trihydroxy-5alpha-cholan-24-oic acid
ClassSmall Molecule
Description
3Alpha,7beta,12beta-trihydroxy-5alpha-cholan-24-oic acid belongs to the bile acids, alcohols and derivatives, a subclass of steroids and steroid derivatives within the organic compounds. This compound is categorized under the superclass of lipids and lipid-like molecules. It has been identified in or released from 13 recorded sources across various sectors. Within electrical and electronic equipment, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. It is found in textiles, leather and furnishings, specifically in carpets, rugs, and synthetic textiles. In the food, food processing and cookware sector, it is linked to food packaging. Its presence is also recorded in healthcare, pharmaceuticals and veterinary products through medical devices. Additionally, the compound is found in lubricants used in energy, oil and gas, as well as in industrial manufacturing and chemical processing. One other sector has also been recorded. Exposure to this substance may occur through oral, inhalation, and touch routes.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaNot Available
Average Molecular MassNot Available
Monoisotopic MassNot Available
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1
InChI KeyBHQCQFFYRZLCQQ-JWQTVRMOSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2626.0 Log mg/kg [1500:4700]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000007Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000120Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.Electrical & Electronic EquipmentNot Available
CEDs000121Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.Electrical & Electronic EquipmentNot Available
CEDs000125Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.Electrical & Electronic EquipmentNot Available
CEDs000130Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.Electrical & Electronic EquipmentNot Available
CEDs000138Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.Energy, oil & gasNot Available
CEDs000147Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.Food, food processing & cookwareNot Available
CEDs000174Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.Industrial manufacturing & chemical processingNot Available
CEDs000234Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000451Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.Textiles, leather & furnishingsNot Available
CEDs000454Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.Textiles, leather & furnishingsNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000492Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.Electrical & Electronic EquipmentNot Available
CEDs000493Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.Electrical & Electronic EquipmentNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Hepatic sodium/bile acid cotransporter structureClick to view 3D structureHepatic sodium/bile acid cotransporterQ14973HumansPredicted (SEA)
Prediction Confidence Score
0.407
Applicability Domain
0.778
Statistical Significance
2.00e-05
Supporting Reference Compounds
17
E-value
0.155698
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)
Prediction Confidence Score
0.386
Applicability Domain
0.778
Statistical Significance
5.60e-04
Supporting Reference Compounds
104
E-value
4.35956
Click to view 3D structureIleal sodium/bile acid cotransporterQ12908HumansPredicted (SEA)
Prediction Confidence Score
0.375
Applicability Domain
0.737
Statistical Significance
3.00e-05
Supporting Reference Compounds
7
E-value
0.233548
Vitamin D3 receptor structureClick to view 3D structureVitamin D3 receptorP11473HumansPredicted (SEA)
Prediction Confidence Score
0.362
Applicability Domain
0.61
Statistical Significance
0.0012
Supporting Reference Compounds
41
E-value
9.10836
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)
Prediction Confidence Score
0.354
Applicability Domain
0.438
Statistical Significance
0.0036
Supporting Reference Compounds
154
E-value
28.2593
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)
Prediction Confidence Score
0.335
Applicability Domain
0.778
Statistical Significance
0.0011
Supporting Reference Compounds
40
E-value
8.64126
NPC1-like intracellular cholesterol transporter 1 structureClick to view 3D structureNPC1-like intracellular cholesterol transporter 1Q9UHC9HumansPredicted (SEA)
Prediction Confidence Score
0.334
Applicability Domain
0.351
Statistical Significance
9.30e-04
Supporting Reference Compounds
13
E-value
7.23998
Ephrin type-A receptor 2 structureClick to view 3D structureEphrin type-A receptor 2Q03145Mus musculusPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.393
Statistical Significance
6.30e-04
Supporting Reference Compounds
7
E-value
4.9045
Ephrin type-A receptor 2 structureClick to view 3D structureEphrin type-A receptor 2P29317HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.393
Statistical Significance
0.0597
Supporting Reference Compounds
611
E-value
465.149
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.43
Statistical Significance
0.0074
Supporting Reference Compounds
146
E-value
57.842
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)
Prediction Confidence Score
0.307
Applicability Domain
0.338
Statistical Significance
0.0076
Supporting Reference Compounds
102
E-value
59.5547
Click to view 3D structureEphrin type-A receptor 7Q61772Mus musculusPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.306
Statistical Significance
7.90e-04
Supporting Reference Compounds
1
E-value
6.15009
Click to view 3D structureEphrin type-B receptor 3P54754Mus musculusPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.306
Statistical Significance
7.90e-04
Supporting Reference Compounds
1
E-value
6.15009
Click to view 3D structureEphrin type-B receptor 1P09759Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.306
Statistical Significance
7.90e-04
Supporting Reference Compounds
1
E-value
6.15009
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.61
Statistical Significance
0.0088
Supporting Reference Compounds
197
E-value
68.8966
Click to view 3D structureG-protein coupled receptor 183D4A7K7Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.325
Statistical Significance
9.20e-04
Supporting Reference Compounds
2
E-value
7.16213
Oxysterol-binding protein 1 structureClick to view 3D structureOxysterol-binding protein 1P22059HumansPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.325
Statistical Significance
0.0012
Supporting Reference Compounds
9
E-value
9.6533
Oxysterols receptor LXR-alpha structureClick to view 3D structureOxysterols receptor LXR-alphaQ13133HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.351
Statistical Significance
0.0062
Supporting Reference Compounds
76
E-value
48.2665
3-hydroxy-3-methylglutaryl-coenzyme A reductase structureClick to view 3D structure3-hydroxy-3-methylglutaryl-coenzyme A reductaseP00347Cricetulus griseusPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.337
Statistical Significance
3.10e-04
Supporting Reference Compounds
2
E-value
2.41333
Ephrin type-A receptor 8 structureClick to view 3D structureEphrin type-A receptor 8O09127Mus musculusPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.306
Statistical Significance
6.10e-04
Supporting Reference Compounds
3
E-value
4.7488
Click to view 3D structureOxysterol-binding protein 2Q969R2HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.325
Statistical Significance
0.0012
Supporting Reference Compounds
7
E-value
9.41976
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)
Prediction Confidence Score
0.693
Applicability Domain
0.778
Statistical Significance
2.00e-05
Supporting Reference Compounds
54
E-value
0.155698
Hepatic sodium/bile acid cotransporter structureClick to view 3D structureHepatic sodium/bile acid cotransporterP26435Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.573
Applicability Domain
0.708
Statistical Significance
2.00e-05
Supporting Reference Compounds
2
E-value
0.155698
Bile acid receptor structureClick to view 3D structureBile acid receptorQ96RI1HumansPredicted (SEA)
Prediction Confidence Score
0.55
Applicability Domain
0.635
Statistical Significance
4.90e-04
Supporting Reference Compounds
94
E-value
3.81461
Click to view 3D structureCMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2Q11205Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.42
Applicability Domain
0.42
Statistical Significance
8.00e-05
Supporting Reference Compounds
1
E-value
0.622794
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available