ChemFOnt: Showing chemical card for (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid (CFc000237590)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:04 UTC

Chemfont ID

CFc000237590

Molecule Identification

Common Name

(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid

Definition

(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. Based on a literature review a significant number of articles have been published on (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pyren-1-yloxyoxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylate	HMDB

Chemical Formula

C₂₂H₁₈O₇

Average Molecular Weight

394.379

Monoisotopic Molecular Weight

394.10525292

IUPAC Name

3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2=C3C=CC4=CC=CC5=C4C3=C(C=C2)C=C5)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)

InChI Key

BUCREAQPYGLZLI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Pyrenes

Sub Class

Not Available

Direct Parent

Pyrenes

Alternative Parents

Substituents

Pyrene
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Phenanthrene
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Naphthalene
Beta-hydroxy acid
Pyran
Hydroxy acid
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Acetal
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional 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

Predicted Properties

Property	Value	Source
Water Solubility	0.097 g/L	ALOGPS
logP	2.24	ALOGPS
logP	2.03	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.72 m³·mol⁻¹	ChemAxon
Polarizability	39.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0258066

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22378892

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74603300

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid (CFc000237590)

MOL for CFc000237590 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid)

3D MOL for CFc000237590 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid)

3D SDF for CFc000237590 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid)

3D-SDF for CFc000237590 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid)

PDB for CFc000237590 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid)

3D PDB for CFc000237590 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid)

SMILES for CFc000237590 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid)

INCHI for CFc000237590 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid)

Structure for CFc000237590 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid)

3D Structure for CFc000237590 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid)