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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:18:02 UTC
Update Date2021-09-24 06:18:02 UTC
HMDB IDHMDB0303998
Secondary Accession NumbersNone
Metabolite Identification
Common Name(S)-3-hydroxydecanoyl-CoA
Description(s)-3-hydroxydecanoyl-coa, also known as 3-oh 10:0-coa or beta-hydroxydecanoyl coenzyme a, is a member of the class of compounds known as (s)-3-hydroxyacyl coas (s)-3-hydroxyacyl coas are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative (s)-3-hydroxydecanoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). (s)-3-hydroxydecanoyl-coa can be found in a number of food items such as black crowberry, pomegranate, deerberry, and winter savory, which makes (s)-3-hydroxydecanoyl-coa a potential biomarker for the consumption of these food products (s)-3-hydroxydecanoyl-coa may be a unique S.cerevisiae (yeast) metabolite.
Structure
Thumb
Synonyms
ValueSource
(S)-3-Hydroxydecanoyl-coenzyme AChEBI
(S)-Hydroxydecanoyl-CoAChEBI
3-Hydroxydecanoyl-coenzyme AChEBI
3-OH 10:0-CoAChEBI
3-OH C10:0-CoAChEBI
beta-Hydroxydecanoyl coenzyme AChEBI
beta-Hydroxydecanoyl-CoAChEBI
coenzyme A S-3-HydroxydecanoateChEBI
S-(3-Hydroxydecanoyl)coenzyme AChEBI
b-Hydroxydecanoyl coenzyme AGenerator
Β-hydroxydecanoyl coenzyme AGenerator
b-Hydroxydecanoyl-CoAGenerator
Β-hydroxydecanoyl-CoAGenerator
coenzyme A S-3-Hydroxydecanoic acidGenerator
3-Hydroxydecanoyl-coenzyme A, (R)-isomerMeSH
3-Hydroxydecanoyl-CoAMeSH
Chemical FormulaC31H54N7O18P3S
Average Molecular Weight937.783
Monoisotopic Molecular Weight937.245888185
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name(S)-3-hydroxydecanoyl-coa
CAS Registry NumberNot Available
SMILES
CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1
InChI KeyHIVSMYZAMUNFKZ-PNPVFPMQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent(S)-3-hydroxyacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Pyrimidine
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP0.31ALOGPS
logP-3.3ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area383.86 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity210.56 m³·mol⁻¹ChemAxon
Polarizability88.82 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
AllCCS[M+H]+275.61832859911
AllCCS[M+H-H2O]+276.22832859911
AllCCS[M+Na]+274.82232859911
AllCCS[M+NH4]+275.00732859911
AllCCS[M-H]-278.93132859911
AllCCS[M+Na-2H]-284.12832859911
AllCCS[M+HCOO]-289.83932859911
DeepCCS[M+H]+219.00430932474
DeepCCS[M-H]-217.35130932474
DeepCCS[M-2H]-252.430932474
DeepCCS[M+Na]+225.62630932474

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)-3-hydroxydecanoyl-CoA 10V, Positive-QTOFsplash10-000i-1955100204-d6525c792d0660eed5782016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-hydroxydecanoyl-CoA 20V, Positive-QTOFsplash10-000j-1962200000-a6554b2032895e40ea2f2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-hydroxydecanoyl-CoA 40V, Positive-QTOFsplash10-000i-2931000000-994000eb5c23a4a221112016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-hydroxydecanoyl-CoA 10V, Negative-QTOFsplash10-017i-2901021304-e79be825caf02b5a86332016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-hydroxydecanoyl-CoA 20V, Negative-QTOFsplash10-001i-2900210001-793115062cfccb42901d2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-hydroxydecanoyl-CoA 40V, Negative-QTOFsplash10-056r-7900000000-3c7fb40503eb64a751472016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-hydroxydecanoyl-CoA 10V, Negative-QTOFsplash10-000i-0000000009-6ce5bb10296fb5962d7f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-hydroxydecanoyl-CoA 20V, Negative-QTOFsplash10-0170-3200101229-19c5c4b5d884bb6971bc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-hydroxydecanoyl-CoA 40V, Negative-QTOFsplash10-00p3-3403501934-b1b23288f3869f2596e02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-hydroxydecanoyl-CoA 10V, Positive-QTOFsplash10-00dr-0000000009-72e71f0413c0c2a433c32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-hydroxydecanoyl-CoA 20V, Positive-QTOFsplash10-000i-1600100197-d4e309ba205f695a9bcb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-hydroxydecanoyl-CoA 40V, Positive-QTOFsplash10-001i-0001900000-ddc361c28129c2b8128e2021-10-21Wishart 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 IDFDB030162
KNApSAcK IDNot Available
Chemspider ID10140152
KEGG Compound IDC05264
BioCyc IDCPD0-2244
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID28325
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