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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2020-02-26 21:22:08 UTC
HMDB IDHMDB0000389
Secondary Accession Numbers
  • HMDB00389
Metabolite Identification
Common Name2'-Deoxysepiapterin
Description2'-Deoxysepiapterin, also known as isosepiapterin, belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. 2'-Deoxysepiapterin 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 2'-deoxysepiapterin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2'-Deoxysepiapterin.
Structure
Data?1582752128
Synonyms
ValueSource
2-Amino-7,8-dihydro-6-(1-oxopropyl)-4(1H)-pteridinHMDB
2-Amino-7,8-dihydro-6-propionyl-4(3H)-pteridinoneHMDB
DeoxysepiapterinHMDB
IsosepiapterinHMDB
Chemical FormulaC9H11N5O2
Average Molecular Weight221.2159
Monoisotopic Molecular Weight221.091274621
IUPAC Name2-amino-6-propanoyl-1,4,7,8-tetrahydropteridin-4-one
Traditional Name2-amino-6-propanoyl-7,8-dihydro-1H-pteridin-4-one
CAS Registry Number1797-87-1
SMILES
CCC(=O)C1=NC2=C(NC1)NC(N)=NC2=O
InChI Identifier
InChI=1S/C9H11N5O2/c1-2-5(15)4-3-11-7-6(12-4)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)
InChI KeyMXQYRFPIGKAGPW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentPterins and derivatives
Alternative Parents
Substituents
  • Pterin
  • Aminopyrimidine
  • Pyrimidone
  • Secondary aliphatic/aromatic amine
  • Pyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Ketimine
  • Ketone
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Organic 1,3-dipolar compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Imine
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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 Solubility1 g/LALOGPS
logP-0.39ALOGPS
logP-0.42ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)7.93ChemAxon
pKa (Strongest Basic)3.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area108.94 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity65.93 m³·mol⁻¹ChemAxon
Polarizability21.67 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.51831661259
DarkChem[M-H]-149.8731661259
AllCCS[M+H]+148.81832859911
AllCCS[M-H]-150.14532859911
DeepCCS[M+H]+149.60230932474
DeepCCS[M-H]-147.24430932474
DeepCCS[M-2H]-181.02130932474
DeepCCS[M+Na]+156.13230932474
AllCCS[M+H]+148.832859911
AllCCS[M+H-H2O]+144.932859911
AllCCS[M+NH4]+152.532859911
AllCCS[M+Na]+153.632859911
AllCCS[M-H]-150.132859911
AllCCS[M+Na-2H]-150.232859911
AllCCS[M+HCOO]-150.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2'-DeoxysepiapterinCCC(=O)C1=NC2=C(NC1)NC(N)=NC2=O3309.9Standard polar33892256
2'-DeoxysepiapterinCCC(=O)C1=NC2=C(NC1)NC(N)=NC2=O2346.4Standard non polar33892256
2'-DeoxysepiapterinCCC(=O)C1=NC2=C(NC1)NC(N)=NC2=O2638.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2'-Deoxysepiapterin,1TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O2391.2Semi standard non polar33892256
2'-Deoxysepiapterin,1TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O2262.0Standard non polar33892256
2'-Deoxysepiapterin,1TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O4387.8Standard polar33892256
2'-Deoxysepiapterin,1TMS,isomer #2CCC(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O2390.8Semi standard non polar33892256
2'-Deoxysepiapterin,1TMS,isomer #2CCC(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O2383.1Standard non polar33892256
2'-Deoxysepiapterin,1TMS,isomer #2CCC(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O4646.2Standard polar33892256
2'-Deoxysepiapterin,1TMS,isomer #3CCC(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C12265.6Semi standard non polar33892256
2'-Deoxysepiapterin,1TMS,isomer #3CCC(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C12279.4Standard non polar33892256
2'-Deoxysepiapterin,1TMS,isomer #3CCC(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C14013.4Standard polar33892256
2'-Deoxysepiapterin,1TMS,isomer #4CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O2380.6Semi standard non polar33892256
2'-Deoxysepiapterin,1TMS,isomer #4CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O2265.5Standard non polar33892256
2'-Deoxysepiapterin,1TMS,isomer #4CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O4249.6Standard polar33892256
2'-Deoxysepiapterin,2TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O2407.7Semi standard non polar33892256
2'-Deoxysepiapterin,2TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O2409.6Standard non polar33892256
2'-Deoxysepiapterin,2TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C)=NC2=O4583.8Standard polar33892256
2'-Deoxysepiapterin,2TMS,isomer #2CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O2381.4Semi standard non polar33892256
2'-Deoxysepiapterin,2TMS,isomer #2CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O2317.0Standard non polar33892256
2'-Deoxysepiapterin,2TMS,isomer #2CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N)=NC2=O4171.8Standard polar33892256
2'-Deoxysepiapterin,2TMS,isomer #3CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C12307.6Semi standard non polar33892256
2'-Deoxysepiapterin,2TMS,isomer #3CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C12362.8Standard non polar33892256
2'-Deoxysepiapterin,2TMS,isomer #3CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C13935.6Standard polar33892256
2'-Deoxysepiapterin,2TMS,isomer #4CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O2345.6Semi standard non polar33892256
2'-Deoxysepiapterin,2TMS,isomer #4CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O2457.3Standard non polar33892256
2'-Deoxysepiapterin,2TMS,isomer #4CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O4415.6Standard polar33892256
2'-Deoxysepiapterin,2TMS,isomer #5CCC(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O2361.4Semi standard non polar33892256
2'-Deoxysepiapterin,2TMS,isomer #5CCC(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O2437.4Standard non polar33892256
2'-Deoxysepiapterin,2TMS,isomer #5CCC(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O4459.6Standard polar33892256
2'-Deoxysepiapterin,2TMS,isomer #6CCC(=O)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C12290.6Semi standard non polar33892256
2'-Deoxysepiapterin,2TMS,isomer #6CCC(=O)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C12468.6Standard non polar33892256
2'-Deoxysepiapterin,2TMS,isomer #6CCC(=O)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C14224.9Standard polar33892256
2'-Deoxysepiapterin,2TMS,isomer #7CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O2257.7Semi standard non polar33892256
2'-Deoxysepiapterin,2TMS,isomer #7CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O2358.8Standard non polar33892256
2'-Deoxysepiapterin,2TMS,isomer #7CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O3837.3Standard polar33892256
2'-Deoxysepiapterin,3TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O2379.4Semi standard non polar33892256
2'-Deoxysepiapterin,3TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O2470.8Standard non polar33892256
2'-Deoxysepiapterin,3TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O4283.2Standard polar33892256
2'-Deoxysepiapterin,3TMS,isomer #2CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O2418.3Semi standard non polar33892256
2'-Deoxysepiapterin,3TMS,isomer #2CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O2483.3Standard non polar33892256
2'-Deoxysepiapterin,3TMS,isomer #2CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O4295.2Standard polar33892256
2'-Deoxysepiapterin,3TMS,isomer #3CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C12365.3Semi standard non polar33892256
2'-Deoxysepiapterin,3TMS,isomer #3CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C12470.0Standard non polar33892256
2'-Deoxysepiapterin,3TMS,isomer #3CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C14121.7Standard polar33892256
2'-Deoxysepiapterin,3TMS,isomer #4CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O2305.1Semi standard non polar33892256
2'-Deoxysepiapterin,3TMS,isomer #4CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O2413.6Standard non polar33892256
2'-Deoxysepiapterin,3TMS,isomer #4CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N)=NC2=O3785.3Standard polar33892256
2'-Deoxysepiapterin,3TMS,isomer #5CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O2358.3Semi standard non polar33892256
2'-Deoxysepiapterin,3TMS,isomer #5CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O2519.2Standard non polar33892256
2'-Deoxysepiapterin,3TMS,isomer #5CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O4105.5Standard polar33892256
2'-Deoxysepiapterin,3TMS,isomer #6CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O2301.3Semi standard non polar33892256
2'-Deoxysepiapterin,3TMS,isomer #6CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O2546.1Standard non polar33892256
2'-Deoxysepiapterin,3TMS,isomer #6CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O3883.3Standard polar33892256
2'-Deoxysepiapterin,3TMS,isomer #7CCC(=O)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C12290.3Semi standard non polar33892256
2'-Deoxysepiapterin,3TMS,isomer #7CCC(=O)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C12506.8Standard non polar33892256
2'-Deoxysepiapterin,3TMS,isomer #7CCC(=O)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C13958.4Standard polar33892256
2'-Deoxysepiapterin,4TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O2458.1Semi standard non polar33892256
2'-Deoxysepiapterin,4TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O2542.8Standard non polar33892256
2'-Deoxysepiapterin,4TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3989.2Standard polar33892256
2'-Deoxysepiapterin,4TMS,isomer #2CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O2373.8Semi standard non polar33892256
2'-Deoxysepiapterin,4TMS,isomer #2CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O2532.4Standard non polar33892256
2'-Deoxysepiapterin,4TMS,isomer #2CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O3802.3Standard polar33892256
2'-Deoxysepiapterin,4TMS,isomer #3CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C12404.8Semi standard non polar33892256
2'-Deoxysepiapterin,4TMS,isomer #3CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C12554.8Standard non polar33892256
2'-Deoxysepiapterin,4TMS,isomer #3CC=C(O[Si](C)(C)C)C1=NC2=C([NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C13853.3Standard polar33892256
2'-Deoxysepiapterin,4TMS,isomer #4CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O2349.9Semi standard non polar33892256
2'-Deoxysepiapterin,4TMS,isomer #4CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O2594.6Standard non polar33892256
2'-Deoxysepiapterin,4TMS,isomer #4CCC(=O)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3567.2Standard polar33892256
2'-Deoxysepiapterin,5TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O2467.0Semi standard non polar33892256
2'-Deoxysepiapterin,5TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O2643.2Standard non polar33892256
2'-Deoxysepiapterin,5TMS,isomer #1CC=C(O[Si](C)(C)C)C1=NC2=C(N([Si](C)(C)C)C1)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3506.6Standard polar33892256
2'-Deoxysepiapterin,1TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O2593.3Semi standard non polar33892256
2'-Deoxysepiapterin,1TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O2492.6Standard non polar33892256
2'-Deoxysepiapterin,1TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N)=NC2=O4386.8Standard polar33892256
2'-Deoxysepiapterin,1TBDMS,isomer #2CCC(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O2601.8Semi standard non polar33892256
2'-Deoxysepiapterin,1TBDMS,isomer #2CCC(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O2641.8Standard non polar33892256
2'-Deoxysepiapterin,1TBDMS,isomer #2CCC(=O)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O4658.5Standard polar33892256
2'-Deoxysepiapterin,1TBDMS,isomer #3CCC(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)C12473.7Semi standard non polar33892256
2'-Deoxysepiapterin,1TBDMS,isomer #3CCC(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)C12514.5Standard non polar33892256
2'-Deoxysepiapterin,1TBDMS,isomer #3CCC(=O)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)C14114.7Standard polar33892256
2'-Deoxysepiapterin,1TBDMS,isomer #4CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O2567.4Semi standard non polar33892256
2'-Deoxysepiapterin,1TBDMS,isomer #4CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O2500.2Standard non polar33892256
2'-Deoxysepiapterin,1TBDMS,isomer #4CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O4213.2Standard polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O2756.0Semi standard non polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O2855.9Standard non polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O4550.4Standard polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #2CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O2775.3Semi standard non polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #2CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O2754.8Standard non polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #2CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O4068.7Standard polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #3CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)C12661.2Semi standard non polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #3CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)C12797.2Standard non polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #3CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)C13950.1Standard polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #4CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O2735.9Semi standard non polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #4CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O2906.1Standard non polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #4CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O4262.5Standard polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #5CCC(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O2703.1Semi standard non polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #5CCC(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O2887.3Standard non polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #5CCC(=O)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O4425.1Standard polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #6CCC(=O)C1=NC2=C([NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C12620.8Semi standard non polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #6CCC(=O)C1=NC2=C([NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C12905.0Standard non polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #6CCC(=O)C1=NC2=C([NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C14280.0Standard polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #7CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O2621.6Semi standard non polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #7CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O2808.1Standard non polar33892256
2'-Deoxysepiapterin,2TBDMS,isomer #7CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O3837.6Standard polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O2967.3Semi standard non polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O3044.2Standard non polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O4203.8Standard polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #2CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O2914.4Semi standard non polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #2CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3077.5Standard non polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #2CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O4290.4Standard polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #3CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C12856.9Semi standard non polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #3CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C13068.7Standard non polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #3CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C14209.7Standard polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #4CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O2901.7Semi standard non polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #4CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O3002.6Standard non polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #4CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N)=NC2=O3818.0Standard polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #5CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O2875.4Semi standard non polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #5CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3126.7Standard non polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #5CCC(=O)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3996.9Standard polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #6CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O2826.0Semi standard non polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #6CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O3153.7Standard non polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #6CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O3898.7Standard polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #7CCC(=O)C1=NC2=C([NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C12768.0Semi standard non polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #7CCC(=O)C1=NC2=C([NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C13090.3Standard non polar33892256
2'-Deoxysepiapterin,3TBDMS,isomer #7CCC(=O)C1=NC2=C([NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C14008.2Standard polar33892256
2'-Deoxysepiapterin,4TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3136.9Semi standard non polar33892256
2'-Deoxysepiapterin,4TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3248.0Standard non polar33892256
2'-Deoxysepiapterin,4TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(NC1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3953.3Standard polar33892256
2'-Deoxysepiapterin,4TBDMS,isomer #2CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O3102.4Semi standard non polar33892256
2'-Deoxysepiapterin,4TBDMS,isomer #2CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O3260.2Standard non polar33892256
2'-Deoxysepiapterin,4TBDMS,isomer #2CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O3863.9Standard polar33892256
2'-Deoxysepiapterin,4TBDMS,isomer #3CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C13032.6Semi standard non polar33892256
2'-Deoxysepiapterin,4TBDMS,isomer #3CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C13294.8Standard non polar33892256
2'-Deoxysepiapterin,4TBDMS,isomer #3CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C([NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)C13929.7Standard polar33892256
2'-Deoxysepiapterin,4TBDMS,isomer #4CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3011.9Semi standard non polar33892256
2'-Deoxysepiapterin,4TBDMS,isomer #4CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3331.1Standard non polar33892256
2'-Deoxysepiapterin,4TBDMS,isomer #4CCC(=O)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3643.5Standard polar33892256
2'-Deoxysepiapterin,5TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3288.4Semi standard non polar33892256
2'-Deoxysepiapterin,5TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3479.9Standard non polar33892256
2'-Deoxysepiapterin,5TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=NC2=C(N([Si](C)(C)C(C)(C)C)C1)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3667.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2'-Deoxysepiapterin GC-MS (Non-derivatized) - 70eV, Positivesplash10-08i0-4900000000-a8e7ae80998be3cd5fbb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2'-Deoxysepiapterin 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 - 2'-Deoxysepiapterin 10V, Positive-QTOFsplash10-00di-0090000000-57b858bb6190a8ce9e992015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 20V, Positive-QTOFsplash10-00di-2790000000-d5d1d80e350bedff2f872015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 40V, Positive-QTOFsplash10-01vk-4900000000-974d9809a6eeb3bc71d22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 10V, Negative-QTOFsplash10-00di-0290000000-15fcc62eae66b0f300152015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 20V, Negative-QTOFsplash10-006x-3960000000-b9d338c33d1e86e76a702015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 40V, Negative-QTOFsplash10-052f-9200000000-695020ff3c5215b6f94e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 10V, Negative-QTOFsplash10-03k9-0950000000-aebd1c6a85be31e11ae02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 20V, Negative-QTOFsplash10-006x-0910000000-904542c89f779c60705a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 40V, Negative-QTOFsplash10-0006-9400000000-09cde025a3be59f8e3bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 10V, Positive-QTOFsplash10-00di-0090000000-3180cf5bc92aa7bfafd12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 20V, Positive-QTOFsplash10-01b9-0940000000-63494505a00cd69a69562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Deoxysepiapterin 40V, Positive-QTOFsplash10-001j-7900000000-c15579616e4c7f7e463d2021-09-22Wishart 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 IDFDB022007
KNApSAcK IDNot Available
Chemspider ID13628076
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14055971
PDB IDNot Available
ChEBI ID166566
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceBaur, Ralph; Sugimoto, Takashi; Pfleiderer, Wolfgang. Pteridines. LXXXV. Chemical synthesis of deoxysepiapterin and 6-acylpteridines by acyl radical substitution reactions. Helvetica Chimica Acta (1988), 71(3), 531-43.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ohdoi C, Nyhan WL, Kuhara T: Chemical diagnosis of Lesch-Nyhan syndrome using gas chromatography-mass spectrometry detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):123-30. [PubMed:12829005 ]
  2. Yamamoto T, Moriwaki Y, Takahashi S, Ohata H, Nakano T, Yamakita J, Higashino K: Effect of glucagon on the xylitol-induced increase in the plasma concentration and urinary excretion of purine bases. Metabolism. 1996 Nov;45(11):1354-9. [PubMed:8931639 ]
  3. Andondonskaja-Renz B, Zeitler HJ: Separation of pteridines from blood cells and plasma by reverse-phase high-performance liquid chromatography. Anal Biochem. 1983 Aug;133(1):68-78. [PubMed:6638488 ]
  4. Fukushima T, Nixon JC: Analysis of reduced forms of biopterin in biological tissues and fluids. Anal Biochem. 1980 Feb;102(1):176-88. [PubMed:7356152 ]
  5. Fukushima T, Nixon JC: Chromatographic analysis of pteridines. Methods Enzymol. 1980;66:429-36. [PubMed:7374483 ]
  6. Fukushima T, Nixon JC: Anaerobic degradation of pteridines and purines by intestinal organisms. Appl Environ Microbiol. 1980 Aug;40(2):244-8. [PubMed:7469409 ]