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Showing metabocard for 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA (BMDB0006895)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
Record Information
Version1.0
Creation Date2016-09-30 23:27:21 UTC
Update Date2020-05-21 16:28:49 UTC
BMDB IDBMDB0006895
Secondary Accession Numbers
  • BMDB06895
Metabolite Identification
Common Name3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA
Description3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA is a strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3a,7a-Dihydroxy-5b-cholest-24-enoyl-coenzyme AHMDB
3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoAHMDB
3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-coenzyme AHMDB
Chemical FormulaC48H78N7O19P3S
Average Molecular Weight1182.155
Monoisotopic Molecular Weight1181.428603575
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/b27-9+/t26?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1
InChI KeySEBZZAWTQNNGPK-YOKOLYSVSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct ParentPhosphatidylcholines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphocholine
  • Phosphocholine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic salt
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
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
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006895
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024142
KNApSAcK IDNot Available
Chemspider ID4444354
KEGG Compound IDC05447
BioCyc IDNot Available
BiGG ID45830
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5280796
PDB IDNot Available
ChEBI ID27393
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Peroxisomal acyl-coenzyme A oxidase 1
General function:
Lipid transport and metabolism
Specific function:
Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs.
Gene Name:
ACOX1
Uniprot ID:
Q3SZP5
Molecular weight:
74379.0
Reactions
3a,7a-Dihydroxy-5b-cholestanoyl-CoA + Water → 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoAdetails
Enzyme Details
2. 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