(S)-Hydroxyoctadecanoyl-CoA (CHEM041399)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:26:46 UTC
Update Date2016-11-09 01:22:28 UTC
Accession NumberCHEM041399
Identification
Common Name(S)-Hydroxyoctadecanoyl-CoA
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC40H71N6O18P3S
Average Molecular Mass1049.007 g/mol
Monoisotopic Mass1048.376 g/mol
CAS Registry NumberNot Available
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
SMILESCCCCCCCCCCCCCCCC(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 IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.38 g/LALOGPS
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
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0019-8902231300-efc60360398fe395ae75Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-2934380000-b9b45dbb4c7c2ca4a394Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2900120000-26c901773631c23d651aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-003r-9660330510-746200eb2fee1365a4ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-5920310100-5f947b3a943f8a57d7dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-5900100000-f7cae2e2db67cb9f0903Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-9000000000-6901c726d173ae8b64d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fs-9100100054-41e01a52d1b866e36f85Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0001390000-7e89c5e3867145875174Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-9ed367209eac7c87cd6bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9100101220-837e2a03651cb12feb8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0570-9202401511-cdefae5035cfde666b9eSpectrum
MSMass Spectrum (Electron Ionization)Not AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0013640
FooDB IDFDB029612
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35032771
ChEBI IDNot Available
PubChem Compound ID53481913
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available