Showing metabocard for (S)-Hydroxyoctadecanoyl-CoA (BMDB0096080)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:00:52 UTC
Update Date2020-04-22 18:55:56 UTC
BMDB IDBMDB0096080
Secondary Accession Numbers
  • BMDB96080
Metabolite Identification
Common Name(S)-Hydroxyoctadecanoyl-CoA
Description(S)-Hydroxyoctadecanoyl-CoA belongs to the class of organic compounds known as imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides. These are organic compounds in which the C-1 of a ribosyl moiety is N-linked to an imidazole[4,5-c]pyridine ring system. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety. In cattle, (S)-hydroxyoctadecanoyl-CoA is involved in the metabolic pathway called the mitochondrial beta-oxidation of long chain saturated fatty acids pathway. Based on a literature review very few articles have been published on (S)-Hydroxyoctadecanoyl-CoA.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC40H71N6O18P3S
Average Molecular Weight1049.007
Monoisotopic Molecular Weight1048.375839724
IUPAC Name[(5-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl)oxy]phosphonic acid
Traditional Name(5-{4-aminoimidazo[4,5-c]pyridin-1-yl}-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl)oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1C=CN=C2N
InChI Identifier
InChI=1S/C40H71N6O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(47)24-32(49)68-23-22-42-31(48)19-21-44-38(52)36(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-30-35(63-65(53,54)55)34(50)39(62-30)46-27-45-33-29(46)18-20-43-37(33)41/h18,20,27-28,30,34-36,39,47,50-51H,4-17,19,21-26H2,1-3H3,(H2,41,43)(H,42,48)(H,44,52)(H,56,57)(H,58,59)(H2,53,54,55)
InChI KeyOUPPHAYXPJVNAY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides. These are organic compounds in which the C-1 of a ribosyl moiety is N-linked to an imidazole[4,5-c]pyridine ring system. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassImidazole[4,5-c]pyridine ribonucleosides and ribonucleotides
Sub ClassNot Available
Direct ParentImidazole[4,5-c]pyridine ribonucleosides and ribonucleotides
Alternative Parents
Substituents
  • Imidazole[4,5-c]pyridine ribonucleoside,ribonucleotide or analogue
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyridine
  • Imidazo-[4,5-c]pyridine
  • Fatty acyl thioester
  • Monoalkyl phosphate
  • Aminopyridine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • N-substituted imidazole
  • Pyridine
  • Fatty acyl
  • Alkyl phosphate
  • Imidolactam
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • Azole
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Carboxamide group
  • Thiocarboxylic acid ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organosulfur compound
  • Primary amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.52ALOGPS
logP0.095ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)0.72ChemAxon
pKa (Strongest Basic)7.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area370.97 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity248.59 m³·mol⁻¹ChemAxon
Polarizability107.39 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0019-8902231300-efc60360398fe395ae75View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-2934380000-b9b45dbb4c7c2ca4a394View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2900120000-26c901773631c23d651aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-003r-9660330510-746200eb2fee1365a4ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-5920310100-5f947b3a943f8a57d7dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-5900100000-f7cae2e2db67cb9f0903View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-9000000000-6901c726d173ae8b64d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fs-9100100054-41e01a52d1b866e36f85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0001390000-7e89c5e3867145875174View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-9ed367209eac7c87cd6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9100101220-837e2a03651cb12feb8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0570-9202401511-cdefae5035cfde666b9eView in MoNA
MSMass Spectrum (Electron Ionization)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013640
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029612
KNApSAcK IDNot Available
Chemspider ID35032771
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481913
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available