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Showing Compound 3'-AMP (FDB023193)

Record Information
Version1.0
Creation date2011-09-21 00:26:05 UTC
Update date2015-07-21 06:57:35 UTC
Primary IDFDB023193
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3'-AMP
Description3'-AMP, also known as 3'-adenylic acid or AMP 3'-phosphate, belongs to the class of organic compounds known as ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. 3'-AMP exists in all living organisms, ranging from bacteria to humans. 3'-AMP has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3'-AMP a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 3'-AMP.
CAS Number84-21-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3'-Adenosine monophosphateChEBI
3'-Adenylic acidChEBI
Adenosine 3'-monophosphateChEBI
Adenosine 3'-phosphateChEBI
Adenosine-3'-monophosphateChEBI
AMP 3'-PhosphateChEBI
Synadenylic acidChEBI
3'-Adenosine monophosphoric acidGenerator
3'-AdenylateGenerator
Adenosine 3'-monophosphoric acidGenerator
Adenosine 3'-phosphoric acidGenerator
Adenosine-3'-monophosphoric acidGenerator
AMP 3'-Phosphoric acidGenerator
SynadenylateGenerator
Adenosine-3'-phosphateHMDB
Yeast adenylic acidHMDB
2' Adenylic acidMeSH, HMDB
5' Adenylic acidMeSH, HMDB
Phosphate dipotassium, adenosineMeSH, HMDB
5'-Adenylic acidMeSH, HMDB
Adenylic acidMeSH, HMDB
5'-Phosphate, adenosineMeSH, HMDB
Adenosine 2'-phosphateMeSH, HMDB
Dipotassium, adenosine phosphateMeSH, HMDB
Phosphate disodium, adenosineMeSH, HMDB
Monophosphate, 2'-adenosineMeSH, HMDB
2'-AMPMeSH, HMDB
2'-Adenosine monophosphateMeSH, HMDB
Adenosine 2' phosphateMeSH, HMDB
Adenosine phosphate dipotassiumMeSH, HMDB
Adenosine 3' phosphateMeSH, HMDB
Disodium, adenosine phosphateMeSH, HMDB
PhosphadenMeSH, HMDB
2'-Adenylic acidMeSH, HMDB
AMPMeSH, HMDB
Adenosine monophosphateMeSH, HMDB
Adenosine phosphate disodiumMeSH, HMDB
2' Adenosine monophosphateMeSH, HMDB
Acid, 2'-adenylicMeSH, HMDB
Acid, 5'-adenylicMeSH, HMDB
Adenosine 5' phosphateMeSH, HMDB
Adenosine 5'-phosphateMeSH, HMDB
3'-Adenosine monoateChEBI
3'-Adenosine monoic acidGenerator
Adenosine 3'-ateChEBI
Adenosine 3'-ic acidGenerator
Adenosine 3'-monoateChEBI
Adenosine 3'-monoic acidGenerator
Adenosine-3'-ateHMDB
Adenosine-3'-monoateChEBI
Adenosine-3'-monoic acidGenerator
Adenosine-3'-monooric acidHMDB
AMP 3'-ateChEBI
AMP 3'-ic acidGenerator
AMP 3'-phosphatehmdb
Predicted Properties
PropertyValueSource
Water Solubility3.48 g/LALOGPS
logP-3.1ALOGPS
logP-4.8ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)0.87ChemAxon
pKa (Strongest Basic)4.94ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area186.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity74.07 m³·mol⁻¹ChemAxon
Polarizability29.67 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14N5O7P
IUPAC name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
InChI IdentifierInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChI KeyLNQVTSROQXJCDD-KQYNXXCUSA-N
Isomeric SMILESNC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
Average Molecular Weight347.2212
Monoisotopic Molecular Weight347.063084339
Classification
Description Belongs to the class of organic compounds known as ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassRibonucleoside 3'-phosphates
Sub ClassNot Available
Direct ParentRibonucleoside 3'-phosphates
Alternative Parents
Substituents
  • Pentose phosphate
  • Ribonucleoside 3'-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Pentose monosaccharide
  • Monosaccharide phosphate
  • Purine
  • Imidazopyrimidine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • N-substituted imidazole
  • Monosaccharide
  • Pyrimidine
  • Imidolactam
  • Alkyl phosphate
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Primary amine
  • Amine
  • Alcohol
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

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
GC-MS3'-AMP, non-derivatized, GC-MS Spectrumsplash10-0kuv-0973000000-eb7c71515eea7eb1a837Spectrum
GC-MS3'-AMP, non-derivatized, GC-MS Spectrumsplash10-0kuv-0973000000-eb7c71515eea7eb1a837Spectrum
Predicted GC-MS3'-AMP, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9511000000-80f5030da41a88c5adf7Spectrum
Predicted GC-MS3'-AMP, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03xr-7973700000-7630afa3708fa5e5ab9eSpectrum
Predicted GC-MS3'-AMP, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03di-2093000000-f9389aa723f687dcb7802017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-01u1-9463000000-deedf4a3a159267bf0082017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-1900000000-3070b457af9f8caf95ae2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-0901000000-01666f7ac8779350ae532017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Negativesplash10-03di-2093000000-e566bf05f29e5c2f202b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-000i-1900000000-796d8e13194f52dee2462021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-000i-0900000000-02e4343bf1e5fbc635102021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0002-0009000000-38164510e452a6ab60122021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2913000000-583726ba8cf3132ced342015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-3743b8381504a528e9372015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-3900000000-674aca6f0bee774491a72015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0032-4709000000-0e304c018489ee824b4e2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-3900000000-28c48abec776120de2602015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9500000000-64e6e28bb636afabd5542015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-f5a4678a70e90bab759b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1921000000-253481bcb5e35615598c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-8900000000-3b498c0da7159391cb242021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-97735d217b8d45d684572021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0921000000-e877995fe049396ac1372021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0900000000-fc6f39d328b9fab00fc12021-09-24View Spectrum
NMRNot Available
ChemSpider ID37610
ChEMBL IDCHEMBL576739
KEGG Compound IDC01367
Pubchem Compound ID41211
Pubchem Substance IDNot Available
ChEBI ID28931
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03540
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID2224997
KNApSAcK IDNot Available
HET ID3AM
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference