ChemFOnt: Showing chemical card for Tuberoside F (CFc000282502)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:55 UTC

Chemfont ID

CFc000282502

Molecule Identification

Common Name

Tuberoside F

Definition

Tuberoside f is a member of the class of compounds known as steroidal glycosides. Steroidal glycosides are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Tuberoside f is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Tuberoside f can be found in potato, which makes tuberoside f a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅₂H₈₆O₂₃

Average Molecular Weight

1079.2254

Monoisotopic Molecular Weight

1078.555989058

IUPAC Name

2-[(4-hydroxy-6-{[(6Z)-15-hydroxy-7-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

None

SMILES

COC1(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O\C1=C/CC(C)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C52H86O23/c1-20(19-67-46-39(62)38(61)35(58)30(17-53)72-46)8-11-32-52(6,66-7)45-29(70-32)15-26-24-10-9-23-14-28(27(55)16-51(23,5)25(24)12-13-50(26,45)4)71-49-44(75-48-41(64)37(60)34(57)22(3)69-48)42(65)43(31(18-54)73-49)74-47-40(63)36(59)33(56)21(2)68-47/h11,20-31,33-49,53-65H,8-10,12-19H2,1-7H3/b32-11-

InChI Key

WUEKEPWPDVRLTE-MDVINBTASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Steroidal glycoside
Oligosaccharide
Diterpenoid
2-hydroxysteroid
Hydroxysteroid
Terpene glycoside
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Oxane
Fatty acyl
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Ether
Polyol
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302986)

Food

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.89 g/L	ALOGPS
logP	-0.05	ALOGPS
logP	-2.2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	355.29 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	256.89 m³·mol⁻¹	ChemAxon
Polarizability	113.39 Å³	ChemAxon
Number of Rings	9	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

HMDB0302986

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007155

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

157010008

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Tuberoside F (CFc000282502)

MOL for CFc000282502 (Tuberoside F)

3D MOL for CFc000282502 (Tuberoside F)

3D SDF for CFc000282502 (Tuberoside F)

3D-SDF for CFc000282502 (Tuberoside F)

PDB for CFc000282502 (Tuberoside F)

3D PDB for CFc000282502 (Tuberoside F)

SMILES for CFc000282502 (Tuberoside F)

INCHI for CFc000282502 (Tuberoside F)

Structure for CFc000282502 (Tuberoside F)

3D Structure for CFc000282502 (Tuberoside F)