ChemFOnt: Showing chemical card for Cellotetraosylsitosterol (CFc000282347)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:36 UTC

Chemfont ID

CFc000282347

Molecule Identification

Common Name

Cellotetraosylsitosterol

Definition

Cellotetraosylsitosterol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cellotetraosylsitosterol can be found in rice, which makes cellotetraosylsitosterol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅₃H₉₀O₂₁

Average Molecular Weight

1063.282

Monoisotopic Molecular Weight

1062.597459918

IUPAC Name

2-{[6-({6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

None

SMILES

CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O)C(C)C

InChI Identifier

InChI=1S/C53H90O21/c1-7-25(23(2)3)9-8-24(4)29-12-13-30-28-11-10-26-18-27(14-16-52(26,5)31(28)15-17-53(29,30)6)67-48-42(64)38(60)45(33(20-55)69-48)73-50-44(66)40(62)47(35(22-57)71-50)74-51-43(65)39(61)46(34(21-56)70-51)72-49-41(63)37(59)36(58)32(19-54)68-49/h10,23-25,27-51,54-66H,7-9,11-22H2,1-6H3

InChI Key

KBVQOCPZFWKKPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Triterpenoid
Stigmastane-skeleton
Steroidal glycoside
Oligosaccharide
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302831)

Food

Cereal and cereal product

Cereal

Rice (FooDB: FOOD00125)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	1.37	ALOGPS
logP	0.76	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	336.83 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	259.42 m³·mol⁻¹	ChemAxon
Polarizability	114.15 Å³	ChemAxon
Number of Rings	8	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

HMDB0302831

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006396

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

157009970

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Cellotetraosylsitosterol (CFc000282347)

MOL for CFc000282347 (Cellotetraosylsitosterol)

3D MOL for CFc000282347 (Cellotetraosylsitosterol)

3D SDF for CFc000282347 (Cellotetraosylsitosterol)

3D-SDF for CFc000282347 (Cellotetraosylsitosterol)

PDB for CFc000282347 (Cellotetraosylsitosterol)

3D PDB for CFc000282347 (Cellotetraosylsitosterol)

SMILES for CFc000282347 (Cellotetraosylsitosterol)

INCHI for CFc000282347 (Cellotetraosylsitosterol)

Structure for CFc000282347 (Cellotetraosylsitosterol)

3D Structure for CFc000282347 (Cellotetraosylsitosterol)