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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 11:13:16 UTC
Update Date2021-09-14 14:57:49 UTC
HMDB IDHMDB0004112
Secondary Accession Numbers
  • HMDB0011109
  • HMDB04112
  • HMDB11109
Metabolite Identification
Common NameAdenylylselenate
DescriptionAdenylylselenate belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Adenylylselenate is a strong basic compound (based on its pKa). Adenylylselenate exists in all living organisms, ranging from bacteria to humans. Within humans, adenylylselenate participates in a number of enzymatic reactions. In particular, adenylylselenate can be biosynthesized from selenic acid; which is mediated by the enzyme bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1. In addition, adenylylselenate can be converted into 3-phosphoadenylylselenate; which is catalyzed by the enzyme bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1. In humans, adenylylselenate is involved in selenoamino acid metabolism. Outside of the human body, Adenylylselenate has been detected, but not quantified in, several different foods, such as biscuits, garden cress, common buckwheats, peanuts, and onion-family vegetables. This could make adenylylselenate a potential biomarker for the consumption of these foods. The 5'-selenonooxyphosphate ester of adenosine.
Structure
Data?1595279484
Synonyms
ValueSource
Adenosine-5'-phosphoselenateChEBI
Adenosine-5'-phosphoselenic acidGenerator
Adenylylselenic acidGenerator
APSeHMDB
Adenosine 5'-phosphoselenateHMDB
Adenosine 5’-phosphoselenateHMDB
Adenosine phosphoselenateHMDB
Adenosine-5’-phosphoselenateHMDB
Adenylyl selenateHMDB
Adenylyl-selenateHMDB
AdenylylselenateHMDB
Chemical FormulaC10H14N5O10PSe
Average Molecular Weight474.18
Monoisotopic Molecular Weight474.964350033
IUPAC Name[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]selenonic acid
Traditional Nameadenylylselenate
CAS Registry Number90120-86-8
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1
InChI KeyXCADVMZZFPIERR-KQYNXXCUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine ribonucleoside monophosphates
Alternative Parents
Substituents
  • Purine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Alkyl phosphate
  • Pyrimidine
  • Monosaccharide
  • Imidolactam
  • Phosphoric acid ester
  • N-substituted imidazole
  • Organic selenate
  • Organic phosphoric acid derivative
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Secondary alcohol
  • 1,2-diol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Amine
  • Alcohol
  • Primary amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
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 Solubility2.4 g/LALOGPS
logP-2.7ALOGPS
logP-6.3ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)-3.5ChemAxon
pKa (Strongest Basic)3.94ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area229.44 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity91.42 m³·mol⁻¹ChemAxon
Polarizability35.23 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]+169.49830932474
DeepCCS[M-H]-167.10330932474
DeepCCS[M-2H]-201.21830932474
DeepCCS[M+Na]+175.77130932474
AllCCS[M+H]+191.332859911
AllCCS[M+H-H2O]+189.332859911
AllCCS[M+NH4]+193.132859911
AllCCS[M+Na]+193.732859911
AllCCS[M-H]-177.932859911
AllCCS[M+Na-2H]-178.032859911
AllCCS[M+HCOO]-178.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AdenylylselenateNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O4161.5Standard polar33892256
AdenylylselenateNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O2410.3Standard non polar33892256
AdenylylselenateNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O3759.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Adenylylselenate,1TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O3541.3Semi standard non polar33892256
Adenylylselenate,1TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213539.4Semi standard non polar33892256
Adenylylselenate,1TMS,isomer #3C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Se](=O)(=O)O3590.6Semi standard non polar33892256
Adenylylselenate,1TMS,isomer #4C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O)[C@H]1O3596.3Semi standard non polar33892256
Adenylylselenate,2TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C3422.2Semi standard non polar33892256
Adenylylselenate,2TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O3483.2Semi standard non polar33892256
Adenylylselenate,2TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@H]1O3431.6Semi standard non polar33892256
Adenylylselenate,2TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213479.5Semi standard non polar33892256
Adenylylselenate,2TMS,isomer #5C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O)[C@H]1O[Si](C)(C)C3439.3Semi standard non polar33892256
Adenylylselenate,2TMS,isomer #6C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](O)[C@H]1O3527.6Semi standard non polar33892256
Adenylylselenate,2TMS,isomer #7C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O)[C@H]1O)[Si](C)(C)C3479.9Semi standard non polar33892256
Adenylylselenate,3TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C3404.7Semi standard non polar33892256
Adenylylselenate,3TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C3346.5Standard non polar33892256
Adenylylselenate,3TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C5476.7Standard polar33892256
Adenylylselenate,3TMS,isomer #2C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3360.9Semi standard non polar33892256
Adenylylselenate,3TMS,isomer #2C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3388.0Standard non polar33892256
Adenylylselenate,3TMS,isomer #2C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C5565.0Standard polar33892256
Adenylylselenate,3TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@H]1O3421.0Semi standard non polar33892256
Adenylylselenate,3TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@H]1O3411.1Standard non polar33892256
Adenylylselenate,3TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@H]1O5256.4Standard polar33892256
Adenylylselenate,3TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O3373.9Semi standard non polar33892256
Adenylylselenate,3TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O3506.5Standard non polar33892256
Adenylylselenate,3TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O5345.3Standard polar33892256
Adenylylselenate,3TMS,isomer #5C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](O)[C@H]1O[Si](C)(C)C3429.0Semi standard non polar33892256
Adenylylselenate,3TMS,isomer #5C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](O)[C@H]1O[Si](C)(C)C3405.2Standard non polar33892256
Adenylylselenate,3TMS,isomer #5C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](O)[C@H]1O[Si](C)(C)C5282.5Standard polar33892256
Adenylylselenate,3TMS,isomer #6C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213376.3Semi standard non polar33892256
Adenylylselenate,3TMS,isomer #6C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213502.2Standard non polar33892256
Adenylylselenate,3TMS,isomer #6C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C215362.4Standard polar33892256
Adenylylselenate,3TMS,isomer #7C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Se](=O)(=O)O3449.7Semi standard non polar33892256
Adenylylselenate,3TMS,isomer #7C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Se](=O)(=O)O3524.8Standard non polar33892256
Adenylylselenate,3TMS,isomer #7C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Se](=O)(=O)O5085.7Standard polar33892256
Adenylylselenate,4TMS,isomer #1C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3391.3Semi standard non polar33892256
Adenylylselenate,4TMS,isomer #1C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3402.1Standard non polar33892256
Adenylylselenate,4TMS,isomer #1C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4988.7Standard polar33892256
Adenylylselenate,4TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C3361.2Semi standard non polar33892256
Adenylylselenate,4TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C3484.7Standard non polar33892256
Adenylylselenate,4TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C5032.1Standard polar33892256
Adenylylselenate,4TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O3408.6Semi standard non polar33892256
Adenylylselenate,4TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O3500.5Standard non polar33892256
Adenylylselenate,4TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O4726.5Standard polar33892256
Adenylylselenate,4TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213415.0Semi standard non polar33892256
Adenylylselenate,4TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213497.5Standard non polar33892256
Adenylylselenate,4TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C214757.8Standard polar33892256
Adenylylselenate,5TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C3422.9Semi standard non polar33892256
Adenylylselenate,5TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C3473.7Standard non polar33892256
Adenylylselenate,5TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C4435.7Standard polar33892256
Adenylylselenate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O3792.0Semi standard non polar33892256
Adenylylselenate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213793.0Semi standard non polar33892256
Adenylylselenate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Se](=O)(=O)O3815.3Semi standard non polar33892256
Adenylylselenate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O)[C@H]1O3794.7Semi standard non polar33892256
Adenylylselenate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C3886.3Semi standard non polar33892256
Adenylylselenate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O3918.0Semi standard non polar33892256
Adenylylselenate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3826.9Semi standard non polar33892256
Adenylylselenate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213915.1Semi standard non polar33892256
Adenylylselenate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3839.3Semi standard non polar33892256
Adenylylselenate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](O)[C@H]1O3907.4Semi standard non polar33892256
Adenylylselenate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C3846.4Semi standard non polar33892256
Adenylylselenate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C4006.6Semi standard non polar33892256
Adenylylselenate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C3949.0Standard non polar33892256
Adenylylselenate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C5519.2Standard polar33892256
Adenylylselenate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3950.8Semi standard non polar33892256
Adenylylselenate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C4065.2Standard non polar33892256
Adenylylselenate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C5520.6Standard polar33892256
Adenylylselenate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3998.3Semi standard non polar33892256
Adenylylselenate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4049.2Standard non polar33892256
Adenylylselenate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O5285.8Standard polar33892256
Adenylylselenate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O3951.4Semi standard non polar33892256
Adenylylselenate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O4138.7Standard non polar33892256
Adenylylselenate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O5293.8Standard polar33892256
Adenylylselenate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3998.8Semi standard non polar33892256
Adenylylselenate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4043.5Standard non polar33892256
Adenylylselenate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C5313.4Standard polar33892256
Adenylylselenate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C213951.1Semi standard non polar33892256
Adenylylselenate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C214135.9Standard non polar33892256
Adenylylselenate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C215309.1Standard polar33892256
Adenylylselenate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Se](=O)(=O)O4012.4Semi standard non polar33892256
Adenylylselenate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Se](=O)(=O)O4120.8Standard non polar33892256
Adenylylselenate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Se](=O)(=O)O5115.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Adenylylselenate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-2940000000-8da9fb1061152d8d9cc62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylylselenate GC-MS (2 TMS) - 70eV, Positivesplash10-004i-4923102000-45ab0e680c1e9cca633a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylylselenate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylylselenate 10V, Positive-QTOFsplash10-002b-0239400000-9274ba8c2eddcf7cda722015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylylselenate 20V, Positive-QTOFsplash10-000i-0903000000-b3aca12b8ccca273290b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylylselenate 40V, Positive-QTOFsplash10-000i-0920000000-f693f982884b4dd432142015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylylselenate 10V, Negative-QTOFsplash10-05ir-0941600000-aff3b2656094a681374e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylylselenate 20V, Negative-QTOFsplash10-003r-3921100000-8a098bd0a058f4100b042015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylylselenate 40V, Negative-QTOFsplash10-056r-9470000000-e126e179315a7f4a03c52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylylselenate 10V, Negative-QTOFsplash10-00di-0000900000-937135abb7086bbb29282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylylselenate 20V, Negative-QTOFsplash10-00fr-5009200000-eb05ac59708096c468c22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylylselenate 40V, Negative-QTOFsplash10-004j-9543100000-6ff78d0f1fd7ada5bf942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylylselenate 10V, Positive-QTOFsplash10-004i-0100900000-f69ec8c6fa07284cc5962021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylylselenate 20V, Positive-QTOFsplash10-000i-0900000000-391960a7103d80a8fa722021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylylselenate 40V, Positive-QTOFsplash10-000i-0900000000-ab3e8a89657b2d65d9002021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB023314
KNApSAcK IDNot Available
Chemspider ID389628
KEGG Compound IDC05686
BioCyc IDCPD-13713
BiGG ID46285
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440758
PDB IDNot Available
ChEBI ID2485
Food Biomarker OntologyNot Available
VMH IDADSEL
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Involved in ATP binding
Specific function:
Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS: activated sulfate donor used by sulfotransferase). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Also involved in the biosynthesis of sulfated L-selectin ligands in endothelial cells.
Gene Name:
PAPSS1
Uniprot ID:
O43252
Molecular weight:
70832.725
Reactions
Adenosine triphosphate + Adenylylselenate → ADP + 3-Phosphoadenylylselenatedetails
Adenosine triphosphate + Selenocystathionine → Pyrophosphate + Adenylylselenatedetails
General function:
Involved in ATP binding
Specific function:
Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS: activated sulfate donor used by sulfotransferase). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. May have a important role in skeletogenesis during postnatal growth (By similarity).
Gene Name:
PAPSS2
Uniprot ID:
O95340
Molecular weight:
69969.8
Reactions
Adenosine triphosphate + Adenylylselenate → ADP + 3-Phosphoadenylylselenatedetails
Adenosine triphosphate + Selenocystathionine → Pyrophosphate + Adenylylselenatedetails