ChemFOnt: Showing chemical card for Operculin VII (CFc000281589)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:07 UTC

Chemfont ID

CFc000281589

Molecule Identification

Common Name

Operculin VII

Definition

Operculin vii is a member of the class of compounds known as oligosaccharides. Oligosaccharides are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Operculin vii is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Operculin vii can be found in sweet potato, which makes operculin vii a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆₈H₁₂₀O₂₅

Average Molecular Weight

1337.6654

Monoisotopic Molecular Weight

1336.81186939

IUPAC Name

5-{[5-(decanoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate

Traditional Name

CAS Registry Number

133019-98-4

SMILES

CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(O)C(O)C(C)OC4OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(OC2OC(C)C(OC(=O)CCCCCCCCC)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C68H120O25/c1-8-11-14-16-18-19-23-27-33-38-48(72)89-63-62(93-65-54(78)51(75)50(74)45(39-69)86-65)59(91-64-55(79)53(77)57(41(5)82-64)87-46(70)36-31-26-21-17-15-12-9-2)43(7)84-68(63)90-58-42(6)83-67-61(56(58)80)88-47(71)37-32-28-24-20-22-25-30-35-44(34-29-13-10-3)85-66-60(92-67)52(76)49(73)40(4)81-66/h40-45,49-69,73-80H,8-39H2,1-7H3

InChI Key

SNOPFOASRYQPCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Macrolide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Fatty acid ester
Oxane
Fatty acyl
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302073)

Food

Vegetable

Tuber

Sweet potato (FooDB: FOOD00092)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.059 g/L	ALOGPS
logP	4.52	ALOGPS
logP	10.26	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	353.27 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	332.33 m³·mol⁻¹	ChemAxon
Polarizability	150.61 Å³	ChemAxon
Number of Rings	6	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

HMDB0302073

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001824

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

157009834

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Operculin VII (CFc000281589)

MOL for CFc000281589 (Operculin VII)

3D MOL for CFc000281589 (Operculin VII)

3D SDF for CFc000281589 (Operculin VII)

3D-SDF for CFc000281589 (Operculin VII)

PDB for CFc000281589 (Operculin VII)

3D PDB for CFc000281589 (Operculin VII)

SMILES for CFc000281589 (Operculin VII)

INCHI for CFc000281589 (Operculin VII)

Structure for CFc000281589 (Operculin VII)

3D Structure for CFc000281589 (Operculin VII)