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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:19:01 UTC
HMDB IDHMDB0000633
Secondary Accession Numbers
  • HMDB00633
Metabolite Identification
Common NameD-Biopterin
DescriptionD-Biopterin, also known as (S,R)-biopterin or dictyopterin, belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. D-Biopterin 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 D-biopterin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on D-Biopterin.
Structure
Data?1582752145
Synonyms
ValueSource
(S,R)-BiopterinChEBI
BiopterinChEBI
2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinoneHMDB
DictyopterinHMDB
OrinapterinHMDB
Chemical FormulaC9H11N5O3
Average Molecular Weight237.2153
Monoisotopic Molecular Weight237.086189243
IUPAC Name2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-4,8-dihydropteridin-4-one
Traditional Name2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-8H-pteridin-4-one
CAS Registry Number13039-62-8
SMILES
C[C@@H](O)[C@@H](O)C1=CNC2=NC(N)=NC(=O)C2=N1
InChI Identifier
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1
InChI KeyLHQIJBMDNUYRAM-AWFVSMACSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentBiopterins and derivatives
Alternative Parents
Substituents
  • Biopterin
  • Aminopyrimidine
  • Pyrimidone
  • Pyrazine
  • Pyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • 1,2-diol
  • Secondary alcohol
  • Azacycle
  • Organic oxygen compound
  • Alcohol
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source

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 Solubility4.06 g/LALOGPS
logP-1.4ALOGPS
logP-2.2ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)8.18ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.66 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.81 m³·mol⁻¹ChemAxon
Polarizability22.36 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
DeepCCS[M+H]+158.09830932474
DeepCCS[M-H]-155.72330932474
DeepCCS[M-2H]-188.6130932474
DeepCCS[M+Na]+164.17430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-BiopterinC[C@@H](O)[C@@H](O)C1=CNC2=NC(N)=NC(=O)C2=N13281.6Standard polar33892256
D-BiopterinC[C@@H](O)[C@@H](O)C1=CNC2=NC(N)=NC(=O)C2=N12342.7Standard non polar33892256
D-BiopterinC[C@@H](O)[C@@H](O)C1=CNC2=NC(N)=NC(=O)C2=N12745.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Biopterin,1TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N)=NC(=O)C2=N12396.5Semi standard non polar33892256
D-Biopterin,1TMS,isomer #2C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N)=NC(=O)C2=N12410.7Semi standard non polar33892256
D-Biopterin,1TMS,isomer #3C[C@@H](O)[C@@H](O)C1=C[NH]C2=NC(N[Si](C)(C)C)=NC(=O)C2=N12434.7Semi standard non polar33892256
D-Biopterin,1TMS,isomer #4C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N12439.1Semi standard non polar33892256
D-Biopterin,2TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N)=NC(=O)C2=N12362.4Semi standard non polar33892256
D-Biopterin,2TMS,isomer #2C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N[Si](C)(C)C)=NC(=O)C2=N12320.0Semi standard non polar33892256
D-Biopterin,2TMS,isomer #3C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N12394.3Semi standard non polar33892256
D-Biopterin,2TMS,isomer #4C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N[Si](C)(C)C)=NC(=O)C2=N12300.4Semi standard non polar33892256
D-Biopterin,2TMS,isomer #5C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N12387.9Semi standard non polar33892256
D-Biopterin,2TMS,isomer #6C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N12454.8Semi standard non polar33892256
D-Biopterin,2TMS,isomer #7C[C@@H](O)[C@@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N12345.1Semi standard non polar33892256
D-Biopterin,3TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N[Si](C)(C)C)=NC(=O)C2=N12341.6Semi standard non polar33892256
D-Biopterin,3TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N[Si](C)(C)C)=NC(=O)C2=N12525.3Standard non polar33892256
D-Biopterin,3TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N[Si](C)(C)C)=NC(=O)C2=N13514.6Standard polar33892256
D-Biopterin,3TMS,isomer #2C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N12398.2Semi standard non polar33892256
D-Biopterin,3TMS,isomer #2C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N12571.2Standard non polar33892256
D-Biopterin,3TMS,isomer #2C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N13523.6Standard polar33892256
D-Biopterin,3TMS,isomer #3C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N12415.9Semi standard non polar33892256
D-Biopterin,3TMS,isomer #3C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N12650.3Standard non polar33892256
D-Biopterin,3TMS,isomer #3C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N13565.2Standard polar33892256
D-Biopterin,3TMS,isomer #4C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N12315.7Semi standard non polar33892256
D-Biopterin,3TMS,isomer #4C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N12666.3Standard non polar33892256
D-Biopterin,3TMS,isomer #4C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N13446.0Standard polar33892256
D-Biopterin,3TMS,isomer #5C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N12410.8Semi standard non polar33892256
D-Biopterin,3TMS,isomer #5C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N12667.2Standard non polar33892256
D-Biopterin,3TMS,isomer #5C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N13567.2Standard polar33892256
D-Biopterin,3TMS,isomer #6C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N12298.6Semi standard non polar33892256
D-Biopterin,3TMS,isomer #6C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N12662.8Standard non polar33892256
D-Biopterin,3TMS,isomer #6C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N13451.3Standard polar33892256
D-Biopterin,3TMS,isomer #7C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N12439.2Semi standard non polar33892256
D-Biopterin,3TMS,isomer #7C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N12784.2Standard non polar33892256
D-Biopterin,3TMS,isomer #7C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N13524.9Standard polar33892256
D-Biopterin,4TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N12468.5Semi standard non polar33892256
D-Biopterin,4TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N12582.4Standard non polar33892256
D-Biopterin,4TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N13268.5Standard polar33892256
D-Biopterin,4TMS,isomer #2C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N12408.3Semi standard non polar33892256
D-Biopterin,4TMS,isomer #2C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N12612.0Standard non polar33892256
D-Biopterin,4TMS,isomer #2C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N13169.0Standard polar33892256
D-Biopterin,4TMS,isomer #3C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N12459.4Semi standard non polar33892256
D-Biopterin,4TMS,isomer #3C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N12727.1Standard non polar33892256
D-Biopterin,4TMS,isomer #3C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N13234.9Standard polar33892256
D-Biopterin,4TMS,isomer #4C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N12451.7Semi standard non polar33892256
D-Biopterin,4TMS,isomer #4C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N12738.3Standard non polar33892256
D-Biopterin,4TMS,isomer #4C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N13217.8Standard polar33892256
D-Biopterin,5TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N12557.1Semi standard non polar33892256
D-Biopterin,5TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N12693.9Standard non polar33892256
D-Biopterin,5TMS,isomer #1C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N13032.3Standard polar33892256
D-Biopterin,1TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N)=NC(=O)C2=N12613.2Semi standard non polar33892256
D-Biopterin,1TBDMS,isomer #2C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N)=NC(=O)C2=N12632.2Semi standard non polar33892256
D-Biopterin,1TBDMS,isomer #3C[C@@H](O)[C@@H](O)C1=C[NH]C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N12614.1Semi standard non polar33892256
D-Biopterin,1TBDMS,isomer #4C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N12678.3Semi standard non polar33892256
D-Biopterin,2TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N)=NC(=O)C2=N12758.0Semi standard non polar33892256
D-Biopterin,2TBDMS,isomer #2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N12682.5Semi standard non polar33892256
D-Biopterin,2TBDMS,isomer #3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N12823.2Semi standard non polar33892256
D-Biopterin,2TBDMS,isomer #4C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N12686.3Semi standard non polar33892256
D-Biopterin,2TBDMS,isomer #5C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N12812.8Semi standard non polar33892256
D-Biopterin,2TBDMS,isomer #6C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N12852.1Semi standard non polar33892256
D-Biopterin,2TBDMS,isomer #7C[C@@H](O)[C@@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N12721.8Semi standard non polar33892256
D-Biopterin,3TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N12882.0Semi standard non polar33892256
D-Biopterin,3TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13141.8Standard non polar33892256
D-Biopterin,3TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13606.5Standard polar33892256
D-Biopterin,3TBDMS,isomer #2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N12960.5Semi standard non polar33892256
D-Biopterin,3TBDMS,isomer #2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N13149.3Standard non polar33892256
D-Biopterin,3TBDMS,isomer #2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N13603.3Standard polar33892256
D-Biopterin,3TBDMS,isomer #3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N12996.7Semi standard non polar33892256
D-Biopterin,3TBDMS,isomer #3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13204.8Standard non polar33892256
D-Biopterin,3TBDMS,isomer #3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13635.8Standard polar33892256
D-Biopterin,3TBDMS,isomer #4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N12862.6Semi standard non polar33892256
D-Biopterin,3TBDMS,isomer #4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13219.9Standard non polar33892256
D-Biopterin,3TBDMS,isomer #4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13529.4Standard polar33892256
D-Biopterin,3TBDMS,isomer #5C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N12994.4Semi standard non polar33892256
D-Biopterin,3TBDMS,isomer #5C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13228.7Standard non polar33892256
D-Biopterin,3TBDMS,isomer #5C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13626.4Standard polar33892256
D-Biopterin,3TBDMS,isomer #6C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N12869.3Semi standard non polar33892256
D-Biopterin,3TBDMS,isomer #6C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13240.0Standard non polar33892256
D-Biopterin,3TBDMS,isomer #6C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13527.6Standard polar33892256
D-Biopterin,3TBDMS,isomer #7C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13003.2Semi standard non polar33892256
D-Biopterin,3TBDMS,isomer #7C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13309.9Standard non polar33892256
D-Biopterin,3TBDMS,isomer #7C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13586.4Standard polar33892256
D-Biopterin,4TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13206.1Semi standard non polar33892256
D-Biopterin,4TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13376.6Standard non polar33892256
D-Biopterin,4TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13506.5Standard polar33892256
D-Biopterin,4TBDMS,isomer #2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13078.4Semi standard non polar33892256
D-Biopterin,4TBDMS,isomer #2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13400.4Standard non polar33892256
D-Biopterin,4TBDMS,isomer #2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13418.7Standard polar33892256
D-Biopterin,4TBDMS,isomer #3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13183.1Semi standard non polar33892256
D-Biopterin,4TBDMS,isomer #3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13460.4Standard non polar33892256
D-Biopterin,4TBDMS,isomer #3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13462.5Standard polar33892256
D-Biopterin,4TBDMS,isomer #4C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13183.8Semi standard non polar33892256
D-Biopterin,4TBDMS,isomer #4C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13474.7Standard non polar33892256
D-Biopterin,4TBDMS,isomer #4C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13448.8Standard polar33892256
D-Biopterin,5TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13390.1Semi standard non polar33892256
D-Biopterin,5TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13585.2Standard non polar33892256
D-Biopterin,5TBDMS,isomer #1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N13378.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-2910000000-678cdca9e304c3ed5ea02017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Biopterin 10V, Positive-QTOFsplash10-0079-0090000000-2f23ade339377622ba822017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Biopterin 20V, Positive-QTOFsplash10-00dr-0190000000-030251c252bd81cf97412017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Biopterin 40V, Positive-QTOFsplash10-0w91-1930000000-1c1d202ef72f785f71c92017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Biopterin 10V, Negative-QTOFsplash10-000i-0390000000-821465a077feadbca1f32017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Biopterin 20V, Negative-QTOFsplash10-0006-0930000000-be539e42a641fb1a6d0f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Biopterin 40V, Negative-QTOFsplash10-0006-9800000000-8d890a4abf700cdbd0992017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Biopterin 10V, Positive-QTOFsplash10-000i-0090000000-50efc32e534ecd957e712021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Biopterin 20V, Positive-QTOFsplash10-0079-0290000000-7aaf4a05ccf0d0bdaaf12021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Biopterin 40V, Positive-QTOFsplash10-00fr-2900000000-35f8aaab434d197dc7b02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Biopterin 10V, Negative-QTOFsplash10-0006-0900000000-04539012b288ea8b093b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Biopterin 20V, Negative-QTOFsplash10-0006-0900000000-4d592fa1f3ce2b33e37c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Biopterin 40V, Negative-QTOFsplash10-0006-5900000000-775111b1a2ea5bbbf8e82021-09-25Wishart 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 IDDB03886
Phenol Explorer Compound IDNot Available
FooDB IDFDB022154
KNApSAcK IDNot Available
Chemspider ID392400
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBiopterin
METLIN IDNot Available
PubChem Compound444475
PDB IDNot Available
ChEBI ID41183
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceAndrews, Kenneth J. M.; Barber, W. E.; Tong, B. P. Synthesis of biopterin. Journal of the Chemical Society [Section] C: Organic (1969), (6), 928-30.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Coskun T, Karagoz T, Kalkanoglu S, Tokatli A, Ozalp I, Thony B, Blau N: Guanosine triphosphate cyclohydrolase I deficiency: a rare cause of hyperphenylalaninemia. Turk J Pediatr. 1999 Apr-Jun;41(2):231-7. [PubMed:10770663 ]