ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid (CFc000136466)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:01 UTC

Chemfont ID

CFc000136466

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as flavins. Flavins are compounds containing a flavin (7,8-dimethyl-benzo[g]pteridine-2,4-dione) moiety, with a structure characterized by an isoalloaxzine tricyclic ring. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₂₃H₂₈N₄O₁₃

Average Molecular Weight

568.492

Monoisotopic Molecular Weight

568.165286978

IUPAC Name

3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxobenzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C=C1CO)N=C1C(O)=NC(=O)N=C1N2CC(O)C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)CO

InChI Identifier

InChI=1S/C23H28N4O13/c1-7-2-10-9(3-8(7)5-28)24-13-19(25-23(38)26-20(13)35)27(10)4-11(30)17(12(31)6-29)39-22-16(34)14(32)15(33)18(40-22)21(36)37/h2-3,11-12,14-18,22,28-34H,4-6H2,1H3,(H,36,37)(H,26,35,38)

InChI Key

XOIIMJDOOWAFMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavins. Flavins are compounds containing a flavin (7,8-dimethyl-benzo[g]pteridine-2,4-dione) moiety, with a structure characterized by an isoalloaxzine tricyclic ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Alloxazines and isoalloxazines

Direct Parent

Flavins

Alternative Parents

Substituents

Flavin
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Diazanaphthalene
Quinoxaline
Beta-hydroxy acid
Hydroxypyrimidine
Pyrimidone
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyrazine
Pyrimidine
Benzenoid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid
Azacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Aromatic alcohol
Primary alcohol
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.61 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-3.3	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	274.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	130.65 m³·mol⁻¹	ChemAxon
Polarizability	54.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0156058

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid (CFc000136466)

MOL for CFc000136466 (3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000136466 (3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000136466 (3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000136466 (3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000136466 (3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000136466 (3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000136466 (3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000136466 (3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000136466 (3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000136466 (3,4,5-trihydroxy-6-({1,2,4-trihydroxy-5-[4-hydroxy-7-(hydroxymethyl)-8-methyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl]pentan-3-yl}oxy)oxane-2-carboxylic acid)