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Showing metabocard for 3 alpha,7 alpha,24-Trihydroxy-5beta-cholestanoyl-CoA (BMDB0012456)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-10-03 18:38:54 UTC
Update Date2020-05-21 16:28:49 UTC
BMDB IDBMDB0012456
Secondary Accession Numbers
  • BMDB12456
Metabolite Identification
Common Name3 alpha,7 alpha,24-Trihydroxy-5beta-cholestanoyl-CoA
Description3 alpha,7 alpha,24-Trihydroxy-5beta-cholestanoyl-CoA, also known as 3α,7α,24-trihydroxy-5β-cholestanoyl-CoA, belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative. Thus, 3 alpha,7 alpha,24-trihydroxy-5beta-cholestanoyl-CoA is considered to be a bile acid. Based on a literature review very few articles have been published on 3 alpha,7 alpha,24-Trihydroxy-5beta-cholestanoyl-CoA.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3alpha,7alpha,24-Trihydroxy-5beta-cholestan-26-oyl-coenzyme AChEBI
3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoAChEBI
(24R,25R)-3alpha,7alpha,24-Trihydroxy-5beta-cholestan-26-oyl-CoAKegg
3a,7a,24-Trihydroxy-5b-cholestan-26-oyl-coenzyme AGenerator
3Α,7α,24-trihydroxy-5β-cholestan-26-oyl-coenzyme AGenerator
3a,7a,24-Trihydroxy-5b-cholestanoyl-CoAGenerator
3Α,7α,24-trihydroxy-5β-cholestanoyl-CoAGenerator
(24R,25R)-3a,7a,24-Trihydroxy-5b-cholestan-26-oyl-CoAGenerator
(24R,25R)-3Α,7α,24-trihydroxy-5β-cholestan-26-oyl-CoAGenerator
3 a,7 a,24-Trihydroxy-5b-cholestanoyl-CoAGenerator
3 Α,7 α,24-trihydroxy-5β-cholestanoyl-CoAGenerator
Chemical FormulaC48H80N7O20P3S
Average Molecular Weight1200.17
Monoisotopic Molecular Weight1199.439168261
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25?,26?,27-,28+,29?,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1
InChI KeySZBMUAIJWNJARR-ATZLTZGYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent3-hydroxyacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Steroidal glycoside
  • Trihydroxy bile acid, alcohol, or derivatives
  • 24-hydroxysteroid
  • Hydroxy bile acid, alcohol, or derivatives
  • Cholane-skeleton
  • Bile acid, alcohol, or derivatives
  • 3-hydroxysteroid
  • Hydroxysteroid
  • 3-alpha-hydroxysteroid
  • 7-hydroxysteroid
  • Steroid
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Organic pyrophosphate
  • 6-aminopurine
  • Monosaccharide phosphate
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Pyrimidine
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • Phosphoric acid ester
  • N-substituted imidazole
  • Imidolactam
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Azole
  • Tetrahydrofuran
  • Cyclic alcohol
  • Imidazole
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Carbothioic s-ester
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Oxacycle
  • Azacycle
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Amine
  • Primary amine
  • Alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26333133
KEGG Compound IDC05448
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46224536
PDB IDNot Available
ChEBI ID27403
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. SCP2 sterol-binding domain-containing protein 1
General function:
Not Available
Specific function:
Not Available
Gene Name:
SCP2D1
Uniprot ID:
Q2TBS3
Molecular weight:
17488.0
Reactions
3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA + Water → 3 alpha,7 alpha,24-Trihydroxy-5beta-cholestanoyl-CoAdetails