ChemFOnt: Showing chemical card for alpha-Spinasterol gentiobioside (CFc000281924)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:47 UTC

Chemfont ID

CFc000281924

Molecule Identification

Common Name

alpha-Spinasterol gentiobioside

Definition

Alpha-spinasterol gentiobioside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Alpha-spinasterol gentiobioside can be found in tea, which makes alpha-spinasterol gentiobioside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-Spinasterol gentiobioside	Generator
Α-spinasterol gentiobioside	Generator

Chemical Formula

C₄₁H₆₈O₁₁

Average Molecular Weight

736.972

Monoisotopic Molecular Weight

736.476163018

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2S,5S,7S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

None

SMILES

CC[C@@H](C(C)C)\C=C\[C@@H](C)[C@H]1CCC2C3=CC[C@@]4([H])C[C@H](CC[C@]4(C)C3CC[C@]12C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C41H68O11/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-18-25(14-16-40(24,5)29(26)15-17-41(27,28)6)50-39-37(48)35(46)33(44)31(52-39)20-49-38-36(47)34(45)32(43)30(19-42)51-38/h8-9,11,21-25,27-39,42-48H,7,10,12-20H2,1-6H3/b9-8+/t22-,23-,24+,25+,27-,28?,29?,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-/m1/s1

InChI Key

ATYJTMHKKALSMT-BLQZNRGMSA-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

Stigmastane-skeleton
Triterpenoid
Steroidal glycoside
Delta-7-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302408)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	4.1	ALOGPS
logP	3.94	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	195.71 m³·mol⁻¹	ChemAxon
Polarizability	83.35 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

HMDB0302408

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004441

KNApSAcK ID

Not Available

Chemspider ID

59696324

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157009880

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for alpha-Spinasterol gentiobioside (CFc000281924)

MOL for CFc000281924 (alpha-Spinasterol gentiobioside)

3D MOL for CFc000281924 (alpha-Spinasterol gentiobioside)

3D SDF for CFc000281924 (alpha-Spinasterol gentiobioside)

3D-SDF for CFc000281924 (alpha-Spinasterol gentiobioside)

PDB for CFc000281924 (alpha-Spinasterol gentiobioside)

3D PDB for CFc000281924 (alpha-Spinasterol gentiobioside)

SMILES for CFc000281924 (alpha-Spinasterol gentiobioside)

INCHI for CFc000281924 (alpha-Spinasterol gentiobioside)

Structure for CFc000281924 (alpha-Spinasterol gentiobioside)

3D Structure for CFc000281924 (alpha-Spinasterol gentiobioside)