ChemFOnt: Showing chemical card for D-Erythroascorbic acid 1'-a-D-xylopyranoside (CFc000014710)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:03:32 UTC

Chemfont ID

CFc000014710

Molecule Identification

Common Name

D-Erythroascorbic acid 1'-a-D-xylopyranoside

Definition

D-Erythroascorbic acid 1'-a-D-xylopyranoside is found in mushrooms. D-Erythroascorbic acid 1'-a-D-xylopyranoside is produced by Pleurotus ostreatus (oyster mushroom).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
D-Erythroascorbate 1'-a-D-xylopyranoside	Generator

Chemical Formula

C₁₀H₁₄O₉

Average Molecular Weight

278.2128

Monoisotopic Molecular Weight

278.063782046

IUPAC Name

3,4-dihydroxy-5-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}-2,5-dihydrofuran-2-one

Traditional Name

3,4-dihydroxy-5-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}-5H-furan-2-one

CAS Registry Number

174339-85-6

SMILES

OC1COC(OCC2OC(=O)C(O)=C2O)C(O)C1O

InChI Identifier

InChI=1S/C10H14O9/c11-3-1-17-10(8(15)5(3)12)18-2-4-6(13)7(14)9(16)19-4/h3-5,8,10-15H,1-2H2

InChI Key

CMPVKMSVRPPYHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
2-furanone
Monosaccharide
Oxane
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Lactone
Enediol
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033626)
Cytoplasm (HMDB: HMDB0033626)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033626)

Source

Exogenous

Exogenous (HMDB: HMDB0033626)

Food

Food (HMDB: HMDB0033626)

Plant (HMDB: HMDB0033626)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033626)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	155 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.4	ChemAxon
logS	-0.25	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.52 m³·mol⁻¹	ChemAxon
Polarizability	25 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

External Links

HMDB ID

HMDB0033626

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011715

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

131751465

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for D-Erythroascorbic acid 1'-a-D-xylopyranoside (CFc000014710)

MOL for CFc000014710 (D-Erythroascorbic acid 1'-a-D-xylopyranoside)

3D MOL for CFc000014710 (D-Erythroascorbic acid 1'-a-D-xylopyranoside)

3D SDF for CFc000014710 (D-Erythroascorbic acid 1'-a-D-xylopyranoside)

3D-SDF for CFc000014710 (D-Erythroascorbic acid 1'-a-D-xylopyranoside)

PDB for CFc000014710 (D-Erythroascorbic acid 1'-a-D-xylopyranoside)

3D PDB for CFc000014710 (D-Erythroascorbic acid 1'-a-D-xylopyranoside)

SMILES for CFc000014710 (D-Erythroascorbic acid 1'-a-D-xylopyranoside)

INCHI for CFc000014710 (D-Erythroascorbic acid 1'-a-D-xylopyranoside)

Structure for CFc000014710 (D-Erythroascorbic acid 1'-a-D-xylopyranoside)

3D Structure for CFc000014710 (D-Erythroascorbic acid 1'-a-D-xylopyranoside)