ChemFOnt: Showing chemical card for 6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000164861)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:50 UTC

Chemfont ID

CFc000164861

Molecule Identification

Common Name

6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

AC1MN07V belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. AC1MN07V is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₈O₁₃

Average Molecular Weight

370.263

Monoisotopic Molecular Weight

370.07474064

IUPAC Name

6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(C=O)C(O)C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)C(O)=O

InChI Identifier

InChI=1S/C12H18O13/c13-1-2(14)3(15)8(7(19)10(20)21)24-12-6(18)4(16)5(17)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)

InChI Key

SYBQLSSECRIKMJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Benzoquinoline
Phenanthrene
1-naphthol
Naphthalene
Quinoline
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Ether
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	57.4 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-4.7	ChemAxon
logS	-0.81	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	231.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	69.49 m³·mol⁻¹	ChemAxon
Polarizability	31.47 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0184583

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

3294434

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000164861)

MOL for CFc000164861 (6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000164861 (6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000164861 (6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000164861 (6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000164861 (6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000164861 (6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000164861 (6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000164861 (6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000164861 (6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000164861 (6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)