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Showing Compound 3-Phosphoadenylylselenate (FDB027887)

Record Information
Version1.0
Creation date2011-09-21 01:31:27 UTC
Update date2015-07-21 06:59:16 UTC
Primary IDFDB027887
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Phosphoadenylylselenate
Description3-Phosphoadenylylselenate belongs to the class of organic compounds known as purine ribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety. 3-Phosphoadenylylselenate is a strong basic compound (based on its pKa). 3-Phosphoadenylylselenate exists in all living organisms, ranging from bacteria to humans.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3'-Phosphoadenosine-5'-phosphoselenateKegg
3'-Phosphoadenosine-5'-phosphoselenic acidGenerator
3-Phosphoadenylylselenic acidGenerator
3'-Phosphoadenosine-5'-phosphoselanateHMDB
3'-PhosphoadenylylselenateHMDB
3'-Phosphoadenosine-5'-phosphoselanic acidHMDB
3'-Phosphoadenylylselenic acidHMDB
3-OadenylylselenateChEBI
3-Oadenylylselenic acidGenerator
3'-Oadenosine-5'-oselanateChEBI
3'-Oadenosine-5'-oselanic acidGenerator
3'-Oadenosine-5'-oselenateChEBI
3'-Oadenosine-5'-oselenic acidGenerator
3'-OadenylylselenateChEBI
3'-Oadenylylselenic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility2.91 g/LALOGPS
logP-1.1ALOGPS
logP-7ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)0.8ChemAxon
pKa (Strongest Basic)4.94ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area275.97 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity102.29 m³·mol⁻¹ChemAxon
Polarizability39.86 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H15N5O13P2Se
IUPAC name[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]selenonic acid
InChI IdentifierInChI=1S/C10H15N5O13P2Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1
InChI KeyAZRLZPIFEZUZLW-KQYNXXCUSA-N
Isomeric SMILESNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
Average Molecular Weight554.16
Monoisotopic Molecular Weight554.930680443
Classification
Description Belongs to the class of organic compounds known as purine ribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine ribonucleoside 3',5'-bisphosphates
Alternative Parents
Substituents
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside monophosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Organic selenate
  • Phosphoric acid ester
  • Imidolactam
  • Alkyl phosphate
  • Pyrimidine
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary alcohol
  • Azacycle
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Amine
  • Primary amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic oxide
  • 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-MS3-Phosphoadenylylselenate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002b-6910000000-fcf3e3be4122b0848a31Spectrum
Predicted GC-MS3-Phosphoadenylylselenate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002b-8911200000-8911599c53c32bfae2adSpectrum
Predicted GC-MS3-Phosphoadenylylselenate, "3-Phosphoadenylylselenate,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Phosphoadenylylselenate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Phosphoadenylylselenate, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Phosphoadenylylselenate, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Phosphoadenylylselenate, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Phosphoadenylylselenate, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Phosphoadenylylselenate, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Phosphoadenylylselenate, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-1203930000-11c647ac224b6832335c2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900400000-4388935642f909bb3e032015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0019-2932000000-129ac723e3b46f75abab2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-9630140000-cd6d0735d4c65bb8a07f2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-9820210000-9816dc757f875075fb192015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9130000000-98eed9180a8b57b2f48a2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fb9-0900050000-e45c5150a91ec17b6c7b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fc0-2900550000-86edf1fbb4020782657c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-4922110000-a0dc573a0b6d390060ca2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-2bcd5f1c553f2344a6e32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0901420000-d098ec5433546f86fea72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0119000000-9ca6e833973771f4aeb72021-09-24View Spectrum
NMRNot Available
ChemSpider ID30785505
ChEMBL IDNot Available
KEGG Compound IDC05696
Pubchem Compound ID24892762
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11104
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID46306
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
Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1PAPSS1O43252
Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2PAPSS2O95340
Pathways
NameSMPDB LinkKEGG Link
Selenoamino Acid MetabolismSMP00029 map00450
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference