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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:04:58 UTC

Update Date

2021-09-26 22:56:31 UTC

HMDB ID

HMDB0247066

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Formylpterin

Description

6-formylpterin, also known as pterin-6-aldehyde, 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. Based on a literature review a significant number of articles have been published on 6-formylpterin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-formylpterin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Formylpterin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Structure #1
  Mrv0541 02241207192D          

 14 15  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247066

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC(=N)NC2=C1N=C(C=O)C=N2

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1-2H,(H3,8,9,11,12,14)

> <INCHI_KEY>
LLJAQDVNMGLRBD-UHFFFAOYSA-N

> <FORMULA>
C7H5N5O2

> <MOLECULAR_WEIGHT>
191.1469

> <EXACT_MASS>
191.044324429

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.726031484489674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-2-imino-1,2-dihydropteridine-6-carbaldehyde

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
0.12541835066666673

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.843410542416812

> <JCHEM_PKA_STRONGEST_BASIC>
1.8774667110673244

> <JCHEM_POLAR_SURFACE_AREA>
111.32000000000001

> <JCHEM_REFRACTIVITY>
58.59630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2-imino-1H-pteridine-6-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    3    9                                                       
CONECT    2    3   13                                                       
CONECT    3    1    2   10                                                  
CONECT    4    5    6   10                                                  
CONECT    5    4    9   11                                                  
CONECT    6    4   12   14                                                  
CONECT    7    8   11   12                                                  
CONECT    8    7                                                            
CONECT    9    1    5                                                       
CONECT   10    3    4                                                       
CONECT   11    5    7                                                       
CONECT   12    6    7                                                       
CONECT   13    2                                                            
CONECT   14    6                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-1,4-dihydro-4-oxo-6-pteridinecarboxaldehyde	ChEBI
2-Amino-3,4-dihydro-4-oxo-6-pteridinecarboxaldehyde	ChEBI
2-Amino-4-hydroxy-6-formylpteridine	ChEBI
2-Amino-4-hydroxy-6-pteridinecarboxaldehyde	ChEBI
2-Amino-4-hydroxy-6-pteridylcarboxaldehyde	ChEBI
2-Amino-4-hydroxypteridine-6-carboxaldehyde	ChEBI
2-Amino-6-formylpteridin-4-one	ChEBI
Pterin-6-aldehyde	ChEBI

Chemical Formula

C₇H₅N₅O₂

Average Molecular Weight

191.1469

Monoisotopic Molecular Weight

191.044324429

IUPAC Name

4-hydroxy-2-imino-1,2-dihydropteridine-6-carbaldehyde

Traditional Name

4-hydroxy-2-imino-1H-pteridine-6-carbaldehyde

CAS Registry Number

Not Available

SMILES

OC1=NC(=N)NC2=C1N=C(C=O)C=N2

InChI Identifier

InChI=1S/C7H5N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1-2H,(H3,8,9,11,12,14)

InChI Key

LLJAQDVNMGLRBD-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Pterins and derivatives

Alternative Parents

Substituents

Pterin
Aminopyrimidine
Pyrimidone
Aryl-aldehyde
Pyrazine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Azacycle
Aldehyde
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aldehyde (CHEBI:70981 )
pterins (CHEBI:70981 )
a small molecule (CPD0-1471 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.57	ALOGPS
logP	0.13	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.84	ChemAxon
pKa (Strongest Basic)	1.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.32 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	58.6 m³·mol⁻¹	ChemAxon
Polarizability	16.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	139.081	30932474
DeepCCS	[M-H]-	136.686	30932474
DeepCCS	[M-2H]-	171.948	30932474
DeepCCS	[M+Na]+	147.025	30932474
AllCCS	[M+H]+	143.4	32859911
AllCCS	[M+H-H2O]+	139.4	32859911
AllCCS	[M+NH4]+	147.2	32859911
AllCCS	[M+Na]+	148.3	32859911
AllCCS	[M-H]-	139.2	32859911
AllCCS	[M+Na-2H]-	139.5	32859911
AllCCS	[M+HCOO]-	139.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Formylpterin	OC1=NC(=N)NC2=C1N=C(C=O)C=N2	3123.1	Standard polar	33892256
6-Formylpterin	OC1=NC(=N)NC2=C1N=C(C=O)C=N2	2273.4	Standard non polar	33892256
6-Formylpterin	OC1=NC(=N)NC2=C1N=C(C=O)C=N2	2158.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Formylpterin,2TMS,isomer #1	C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=NC(C=O)=CN=C2[NH]1	2072.1	Semi standard non polar	33892256
6-Formylpterin,2TMS,isomer #1	C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=NC(C=O)=CN=C2[NH]1	2307.0	Standard non polar	33892256
6-Formylpterin,2TMS,isomer #1	C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=NC(C=O)=CN=C2[NH]1	3579.0	Standard polar	33892256
6-Formylpterin,2TMS,isomer #2	C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=NC=C(C=O)N=C12	2131.6	Semi standard non polar	33892256
6-Formylpterin,2TMS,isomer #2	C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=NC=C(C=O)N=C12	2264.2	Standard non polar	33892256
6-Formylpterin,2TMS,isomer #2	C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=NC=C(C=O)N=C12	3540.0	Standard polar	33892256
6-Formylpterin,2TMS,isomer #3	C[Si](C)(C)N=C1N=C(O)C2=NC(C=O)=CN=C2N1[Si](C)(C)C	2185.5	Semi standard non polar	33892256
6-Formylpterin,2TMS,isomer #3	C[Si](C)(C)N=C1N=C(O)C2=NC(C=O)=CN=C2N1[Si](C)(C)C	2369.9	Standard non polar	33892256
6-Formylpterin,2TMS,isomer #3	C[Si](C)(C)N=C1N=C(O)C2=NC(C=O)=CN=C2N1[Si](C)(C)C	3453.7	Standard polar	33892256
6-Formylpterin,3TMS,isomer #1	C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=NC(C=O)=CN=C2N1[Si](C)(C)C	2176.1	Semi standard non polar	33892256
6-Formylpterin,3TMS,isomer #1	C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=NC(C=O)=CN=C2N1[Si](C)(C)C	2328.6	Standard non polar	33892256
6-Formylpterin,3TMS,isomer #1	C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=NC(C=O)=CN=C2N1[Si](C)(C)C	3297.2	Standard polar	33892256
6-Formylpterin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=NC(C=O)=CN=C2[NH]1	2475.9	Semi standard non polar	33892256
6-Formylpterin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=NC(C=O)=CN=C2[NH]1	2653.0	Standard non polar	33892256
6-Formylpterin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=NC(C=O)=CN=C2[NH]1	3627.7	Standard polar	33892256
6-Formylpterin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=NC=C(C=O)N=C12	2549.2	Semi standard non polar	33892256
6-Formylpterin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=NC=C(C=O)N=C12	2657.7	Standard non polar	33892256
6-Formylpterin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=NC=C(C=O)N=C12	3551.9	Standard polar	33892256
6-Formylpterin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=NC(C=O)=CN=C2N1[Si](C)(C)C(C)(C)C	2647.6	Semi standard non polar	33892256
6-Formylpterin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=NC(C=O)=CN=C2N1[Si](C)(C)C(C)(C)C	2745.4	Standard non polar	33892256
6-Formylpterin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=NC(C=O)=CN=C2N1[Si](C)(C)C(C)(C)C	3421.6	Standard polar	33892256
6-Formylpterin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=NC(C=O)=CN=C2N1[Si](C)(C)C(C)(C)C	2724.7	Semi standard non polar	33892256
6-Formylpterin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=NC(C=O)=CN=C2N1[Si](C)(C)C(C)(C)C	2915.6	Standard non polar	33892256
6-Formylpterin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=NC(C=O)=CN=C2N1[Si](C)(C)C(C)(C)C	3379.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Formylpterin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03kd-0900000000-cb3d74578b3c53da9113	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Formylpterin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Formylpterin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Formylpterin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Formylpterin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Formylpterin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Formylpterin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Formylpterin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Formylpterin 10V, Positive-QTOF	splash10-0006-0900000000-57efaf9e1c19165cd9b2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Formylpterin 20V, Positive-QTOF	splash10-0006-0900000000-e7f916608012dd187120	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Formylpterin 40V, Positive-QTOF	splash10-05aj-7900000000-fb09e9abaf6281dc869c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Formylpterin 10V, Negative-QTOF	splash10-0006-0900000000-eac9998ea13fd38e2000	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Formylpterin 20V, Negative-QTOF	splash10-0006-0900000000-01ba8c2ab0fd624f06a8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Formylpterin 40V, Negative-QTOF	splash10-0006-9500000000-cba6f4f5c0ea1777674e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Formylpterin 10V, Positive-QTOF	splash10-0006-0900000000-14f76141ba02b34ff698	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Formylpterin 20V, Positive-QTOF	splash10-03dl-0900000000-80f6c4b0ee9c4919e2bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Formylpterin 40V, Positive-QTOF	splash10-0007-9700000000-6c73ab26881e2cfa3d7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Formylpterin 10V, Negative-QTOF	splash10-0006-0900000000-928d7d09a0c6c2e57cb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Formylpterin 20V, Negative-QTOF	splash10-01ox-0900000000-255f8c7f9a7d5dc51d58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Formylpterin 40V, Negative-QTOF	splash10-00dl-7900000000-18f349b118938bb81f1e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

132953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

70981

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 6-Formylpterin (HMDB0247066)

MOL for HMDB0247066 (6-Formylpterin)

3D MOL for HMDB0247066 (6-Formylpterin)

3D SDF for HMDB0247066 (6-Formylpterin)

3D-SDF for HMDB0247066 (6-Formylpterin)

PDB for HMDB0247066 (6-Formylpterin)

3D PDB for HMDB0247066 (6-Formylpterin)

SMILES for HMDB0247066 (6-Formylpterin)

INCHI for HMDB0247066 (6-Formylpterin)

Structure for HMDB0247066 (6-Formylpterin)

3D Structure for HMDB0247066 (6-Formylpterin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra