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Showing Compound Propinol adenylate (FDB024092)

Record Information
Version1.0
Creation date2011-09-21 00:39:48 UTC
Update date2017-04-03 05:02:17 UTC
Primary IDFDB024092
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropinol adenylate
DescriptionPropinol adenylate, also known as propionyl-AMP, belongs to the class of organic compounds known as 5'-acylphosphoadenosines. These are ribonucleoside derivatives containing an adenoside moiety, where the phosphate group is acylated. Propinol adenylate is a strong basic compound (based on its pKa). Propinol adenylate exists in all living organisms, ranging from bacteria to humans.
CAS Number298-02-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
5'-Adenylic acid propanoic acid anhydrideChEBI
5'-Adenylic acid propionic acid anhydrideChEBI
5'-O-[Hydroxy(propionyloxy)phosphoryl]adenosineChEBI
Propanoyl-adenosine monophosphateChEBI
Propionyl-adenosine monophosphateChEBI
Propionyl-AMPChEBI
PropionyladenylateChEBI
5'-Adenylate propanoate anhydrideGenerator
5'-Adenylate propionate anhydrideGenerator
Propanoyl-adenosine monophosphoric acidGenerator
Propionyl-adenosine monophosphoric acidGenerator
Propionyladenylic acidGenerator
Propinol adenylic acidGenerator
5'-O-[Hydroxy(propionyloxy)oryl]adenosineChEBI
Propanoyl-adenosine monoateChEBI
Propanoyl-adenosine monoic acidGenerator
Propanoyl-AMPChEBI
Propionyl-adenosine monoateChEBI
Propionyl-adenosine monoic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility2.99 g/LALOGPS
logP-2ALOGPS
logP-4ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.99ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area192.14 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity87.85 m³·mol⁻¹ChemAxon
Polarizability35.81 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H18N5O8P
IUPAC name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(propanoyloxy)phosphinic acid
InChI IdentifierInChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1
InChI KeyZGNGGJLVZZHLQM-ZRFIDHNTSA-N
Isomeric SMILESCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N
Average Molecular Weight403.2845
Monoisotopic Molecular Weight403.089299089
Classification
Description Belongs to the class of organic compounds known as 5'-acylphosphoadenosines. These are ribonucleoside derivatives containing an adenoside moiety, where the phosphate group is acylated.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct Parent5'-acylphosphoadenosines
Alternative Parents
Substituents
  • 5'-acylphosphoadenosine
  • Pentose phosphate
  • Pentose-5-phosphate
  • N-glycosyl compound
  • Glycosyl compound
  • 6-aminopurine
  • Pentose monosaccharide
  • Monosaccharide phosphate
  • Imidazopyrimidine
  • Purine
  • Acyl phosphate
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • Alkyl phosphate
  • Monosaccharide
  • Pyrimidine
  • N-substituted imidazole
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Imidazole
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Azole
  • 1,2-diol
  • Amino acid or derivatives
  • Carboxylic acid salt
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic salt
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Alcohol
  • Primary amine
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPropinol adenylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0lya-5913000000-c9cc25ab5bf7cdb806abSpectrum
Predicted GC-MSPropinol adenylate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01r2-8923410000-ad6814a72184f59e8542Spectrum
Predicted GC-MSPropinol adenylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPropinol adenylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-5914100000-91cfd0c5b4d29b3488b92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-3900000000-16aca9edc0f28599b0612017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2900000000-2e68af310b047b1bdb7c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-4904300000-5d204fda744d81dc08662017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-6900000000-dd107e3714dfcd94b5402017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-9500000000-0396a7faf046b6610b7a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0309300000-552e044f229a538160dc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1910000000-3030d909025ec83d805c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2900000000-25b5fd21f4d139eaa4f52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-4009300000-68e440eecae9e4f483172021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-461bd77745c544eb03d12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9101000000-f61d576d5d36bebef4672021-09-22View Spectrum
NMRNot Available
ChemSpider ID389700
ChEMBL IDNot Available
KEGG Compound IDC05983
Pubchem Compound ID440863
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06806
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Acetyl-coenzyme A synthetase, cytoplasmicACSS2Q9NR19
Acetyl-coenzyme A synthetase 2-like, mitochondrialACSS1Q9NUB1
Pathways
NameSMPDB LinkKEGG Link
Propanoate MetabolismSMP00016 map00640
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference