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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:57:33 UTC

Update Date

2023-02-21 17:23:14 UTC

HMDB ID

HMDB0033245

Secondary Accession Numbers

HMDB33245

Metabolite Identification

Common Name

6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione

Description

6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione has been detected, but not quantified in, green vegetables and spinaches (Spinacia oleracea). This could make 6-(hydroxymethyl)-2,4(1H,3H)-pteridinedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione.

Structure

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


  Mrv0541 02241214262D          

 14 15  0  0  0  0            999 V2000
   -1.4433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.8242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -2.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    2.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    1.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033245

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CNC2=NC(=O)NC(=O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N4O3/c12-2-3-1-8-5-4(9-3)6(13)11-7(14)10-5/h1,12H,2H2,(H2,8,10,11,13,14)

> <INCHI_KEY>
SQXCACKAQINDFU-UHFFFAOYSA-N

> <FORMULA>
C7H6N4O3

> <MOLECULAR_WEIGHT>
194.1475

> <EXACT_MASS>
194.043990078

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.02402394971444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(hydroxymethyl)-2,3,4,8-tetrahydropteridine-2,4-dione

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-1.673049928

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.220228636213099

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.81256333311741

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0208675792163744

> <JCHEM_POLAR_SURFACE_AREA>
103.14999999999999

> <JCHEM_REFRACTIVITY>
45.250600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-3,8-dihydropteridine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.694   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.308   0.769   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.308   2.308   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -0.076  -1.539   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.076   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.308   0.769   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.694   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.694  -1.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.308  -2.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.308  -3.848   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.694  -4.618   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.076   4.618   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.076   3.079   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.308   2.308   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2   13                                                       
CONECT    4    5    9                                                       
CONECT    5    2    4    6                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13    3   12   14                                                  
CONECT   14    6   13                                                       
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
6-Hydroxymethyllumazine, 8ci	HMDB

Chemical Formula

C₇H₆N₄O₃

Average Molecular Weight

194.1475

Monoisotopic Molecular Weight

194.043990078

IUPAC Name

6-(hydroxymethyl)-2,3,4,8-tetrahydropteridine-2,4-dione

Traditional Name

6-(hydroxymethyl)-3,8-dihydropteridine-2,4-dione

CAS Registry Number

10129-99-4

SMILES

OCC1=CNC2=NC(=O)NC(=O)C2=N1

InChI Identifier

InChI=1S/C7H6N4O3/c12-2-3-1-8-5-4(9-3)6(13)11-7(14)10-5/h1,12H,2H2,(H2,8,10,11,13,14)

InChI Key

SQXCACKAQINDFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Not Available

Direct Parent

Pteridines and derivatives

Alternative Parents

Substituents

Pteridine
Pyrimidone
Pyrazine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Azacycle
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033245)
Cytoplasm (HMDB: HMDB0033245)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033245)

Source

Exogenous

Food

Food (HMDB: HMDB0033245)

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)
Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0033245)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033245)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	260 - 262 °C	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
Water Solubility	2.39 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-1.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	6.81	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.25 m³·mol⁻¹	ChemAxon
Polarizability	17.02 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
DarkChem	[M+H]+	141.255	31661259
DarkChem	[M-H]-	141.243	31661259
DeepCCS	[M+H]+	136.383	30932474
DeepCCS	[M-H]-	132.981	30932474
DeepCCS	[M-2H]-	169.863	30932474
DeepCCS	[M+Na]+	145.402	30932474
AllCCS	[M+H]+	141.4	32859911
AllCCS	[M+H-H2O]+	137.2	32859911
AllCCS	[M+NH4]+	145.4	32859911
AllCCS	[M+Na]+	146.5	32859911
AllCCS	[M-H]-	139.6	32859911
AllCCS	[M+Na-2H]-	139.8	32859911
AllCCS	[M+HCOO]-	140.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione	OCC1=CNC2=NC(=O)NC(=O)C2=N1	2899.7	Standard polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione	OCC1=CNC2=NC(=O)NC(=O)C2=N1	1828.2	Standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione	OCC1=CNC2=NC(=O)NC(=O)C2=N1	2434.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,1TMS,isomer #1	C[Si](C)(C)OCC1=C[NH]C2=NC(=O)[NH]C(=O)C2=N1	2049.6	Semi standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,1TMS,isomer #2	C[Si](C)(C)N1C=C(CO)N=C2C1=NC(=O)[NH]C2=O	2037.4	Semi standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,1TMS,isomer #3	C[Si](C)(C)N1C(=O)N=C2[NH]C=C(CO)N=C2C1=O	2017.6	Semi standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,2TMS,isomer #1	C[Si](C)(C)OCC1=CN([Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2036.5	Semi standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,2TMS,isomer #1	C[Si](C)(C)OCC1=CN([Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2384.5	Standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,2TMS,isomer #2	C[Si](C)(C)OCC1=C[NH]C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2067.4	Semi standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,2TMS,isomer #2	C[Si](C)(C)OCC1=C[NH]C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2306.9	Standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,2TMS,isomer #3	C[Si](C)(C)N1C=C(CO)N=C2C1=NC(=O)N([Si](C)(C)C)C2=O	2076.7	Semi standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,2TMS,isomer #3	C[Si](C)(C)N1C=C(CO)N=C2C1=NC(=O)N([Si](C)(C)C)C2=O	2432.0	Standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,3TMS,isomer #1	C[Si](C)(C)OCC1=CN([Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2134.1	Semi standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,3TMS,isomer #1	C[Si](C)(C)OCC1=CN([Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2358.5	Standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=C[NH]C2=NC(=O)[NH]C(=O)C2=N1	2252.9	Semi standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(CO)N=C2C1=NC(=O)[NH]C2=O	2264.8	Semi standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)N=C2[NH]C=C(CO)N=C2C1=O	2217.1	Semi standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CN([Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2451.8	Semi standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CN([Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2769.8	Standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=C[NH]C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	2454.2	Semi standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=C[NH]C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	2724.3	Standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CO)N=C2C1=NC(=O)N([Si](C)(C)C(C)(C)C)C2=O	2502.8	Semi standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CO)N=C2C1=NC(=O)N([Si](C)(C)C(C)(C)C)C2=O	2813.3	Standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CN([Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	2731.0	Semi standard non polar	33892256
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CN([Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	2967.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1900000000-86aa078172f6f91cc2cd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9550000000-348758bb50c97fab3605	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione 10V, Positive-QTOF	splash10-002b-0900000000-96707920045ac897df93	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione 20V, Positive-QTOF	splash10-004i-0900000000-e725c71a2f0aabef2a98	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione 40V, Positive-QTOF	splash10-004i-4900000000-0b84ba6aa00232a483cd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione 10V, Negative-QTOF	splash10-0006-0900000000-dfdee4166dafed3e6ab6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione 20V, Negative-QTOF	splash10-0006-9800000000-4ff2e42392d08af236b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione 40V, Negative-QTOF	splash10-0006-9400000000-815ca3e11aef4f919cf0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione 10V, Positive-QTOF	splash10-0002-0900000000-d707c606a86fe0e780cc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione 20V, Positive-QTOF	splash10-0002-0900000000-e204b96e41e80f7266be	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione 40V, Positive-QTOF	splash10-0udi-6900000000-5a08a8335cc1b1919d56	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione 10V, Negative-QTOF	splash10-0006-0900000000-cc098c11df47c731425b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione 20V, Negative-QTOF	splash10-0006-2900000000-2ee8bcf6e1840cffa047	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione 40V, Negative-QTOF	splash10-0006-9200000000-0900a89b09ebed1b2e2e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB011263

KNApSAcK ID

C00056341

Chemspider ID

4884804

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6325373

PDB ID

Not Available

ChEBI ID

169125

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione (HMDB0033245)

MOL for HMDB0033245 (6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione)

3D MOL for HMDB0033245 (6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione)

3D SDF for HMDB0033245 (6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione)

3D-SDF for HMDB0033245 (6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione)

PDB for HMDB0033245 (6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione)

3D PDB for HMDB0033245 (6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione)

SMILES for HMDB0033245 (6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione)

INCHI for HMDB0033245 (6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione)

Structure for HMDB0033245 (6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione)

3D Structure for HMDB0033245 (6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra