ContaminantDB: 7,8-dihydromonapterin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 01:49:36 UTC

Update Date

2016-11-09 01:22:36 UTC

Accession Number

CHEM042094

Identification

Common Name

7,8-dihydromonapterin

Class

Small Molecule

Description

A dihydropterin that is monapterin dihydrogenated at positions 7 and 8.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DHM	ChEBI
H2-MPT	ChEBI

Chemical Formula

C₉H₁₃N₅O₄

Average Molecular Mass

255.231 g/mol

Monoisotopic Mass

255.097 g/mol

CAS Registry Number

Not Available

IUPAC Name

(1S,2S)-1-(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)propane-1,2,3-triol

Traditional Name

(1S,2S)-1-(4-hydroxy-2-imino-7,8-dihydro-1H-pteridin-6-yl)propane-1,2,3-triol

SMILES

[H][C@](O)(CO)[C@@]([H])(O)C1=NC2=C(NC1)NC(=N)N=C2O

InChI Identifier

InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1

InChI Key

YQIFAMYNGGOTFB-NJGYIYPDSA-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Biopterins and derivatives

Alternative Parents

Substituents

Biopterin
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Pyrimidine
Vinylogous amide
Heteroaromatic compound
Ketimine
Secondary alcohol
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Polyol
Amine
Organopnictogen compound
Primary amine
Primary alcohol
Organic oxide
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Imine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydropterin (CHEBI:71175 )
neopterins (CHEBI:71175 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.15 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	5.38	ChemAxon
pKa (Strongest Basic)	1.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	153.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.67 m³·mol⁻¹	ChemAxon
Polarizability	23.98 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_10) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0090000000-2b0b342a426dd07d904d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-1790000000-6794185a47369434a21d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03k9-3900000000-07c24d178dd8bbca5295	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udl-0290000000-989ec6a0993db433af7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gvo-3950000000-ff612a77e1e2c8134d4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9300000000-07fb79f2bfe6d05bf124	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-5310e77f7d773306f577	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-0590000000-b180036f6a8d6a15b2e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fv-1910000000-c73199c0d2c4515991d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ox-0920000000-ebf1b5bf4dbba9d0f07f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01r6-0900000000-b8bb6081bbc0df64ad18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-9810000000-20e6aa6d596718131072	Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0304238

FooDB ID

FDB030618

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD-11770

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

71175

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15107504

7,8-dihydromonapterin (CHEM042094)

Structure for CHEM042094: 7,8-dihydromonapterin