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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2010-07-27 15:52:31 UTC
Update Date2021-09-14 14:59:32 UTC
HMDB IDHMDB0013640
Secondary Accession Numbers
  • HMDB13640
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 humans, (S)-hydroxyoctadecanoyl-CoA is involved in the metabolic disorder called the mitochondrial beta-oxidation of long chain saturated fatty acids pathway (S)-Hydroxyoctadecanoyl-CoA is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on (S)-Hydroxyoctadecanoyl-CoA.
Structure
Data?1582753139
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
Physiological effectNot Available
Disposition
Process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+254.76130932474
DeepCCS[M-H]-252.93630932474
DeepCCS[M-2H]-286.96830932474
DeepCCS[M+Na]+260.74430932474
AllCCS[M+H]+301.332859911
AllCCS[M+H-H2O]+301.932859911
AllCCS[M+NH4]+300.732859911
AllCCS[M+Na]+300.532859911
AllCCS[M-H]-302.332859911
AllCCS[M+Na-2H]-308.132859911
AllCCS[M+HCOO]-314.532859911

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 10V, Positive-QTOFsplash10-0019-8902231300-efc60360398fe395ae752017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 20V, Positive-QTOFsplash10-000l-2934380000-b9b45dbb4c7c2ca4a3942017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 40V, Positive-QTOFsplash10-000i-2900120000-26c901773631c23d651a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 10V, Negative-QTOFsplash10-003r-9660330510-746200eb2fee1365a4ff2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 20V, Negative-QTOFsplash10-001i-5920310100-5f947b3a943f8a57d7df2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-f7cae2e2db67cb9f09032017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 10V, Positive-QTOFsplash10-000t-9000000000-6901c726d173ae8b64d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 20V, Positive-QTOFsplash10-08fs-9100100054-41e01a52d1b866e36f852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 40V, Positive-QTOFsplash10-0006-0001390000-7e89c5e38671458751742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 10V, Negative-QTOFsplash10-0002-9000000000-9ed367209eac7c87cd6b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 20V, Negative-QTOFsplash10-004j-9100101220-837e2a03651cb12feb8a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Hydroxyoctadecanoyl-CoA 40V, Negative-QTOFsplash10-0570-9202401511-cdefae5035cfde666b9e2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available