ChemFOnt: Showing chemical card for F-Chlorogenin (CFc000281705)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:21 UTC

Chemfont ID

CFc000281705

Molecule Identification

Common Name

F-Chlorogenin

Definition

F-chlorogenin is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. F-chlorogenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). F-chlorogenin can be found in soft-necked garlic, which makes F-chlorogenin a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O₄

Average Molecular Weight

432.645

Monoisotopic Molecular Weight

432.323959897

IUPAC Name

(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',19'-diol

Traditional Name

(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',19'-diol

CAS Registry Number

None

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(O)[C@@]5([H])C[C@@]([H])(O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CO1)O2

InChI Identifier

InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1

InChI Key

PZNPHSFXILSZTM-JUGSJECZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Spirostane skeleton
3-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Steroid
Ketal
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302189)

Food

Herb and spice

Herb

Soft-necked garlic (FooDB: FOOD00850)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	3.09	ALOGPS
logP	4.02	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.75	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	121.01 m³·mol⁻¹	ChemAxon
Polarizability	52.2 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302189

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003600

KNApSAcK ID

Not Available

Chemspider ID

16735736

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12303065

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for F-Chlorogenin (CFc000281705)

MOL for CFc000281705 (F-Chlorogenin)

3D MOL for CFc000281705 (F-Chlorogenin)

3D SDF for CFc000281705 (F-Chlorogenin)

3D-SDF for CFc000281705 (F-Chlorogenin)

PDB for CFc000281705 (F-Chlorogenin)

3D PDB for CFc000281705 (F-Chlorogenin)

SMILES for CFc000281705 (F-Chlorogenin)

INCHI for CFc000281705 (F-Chlorogenin)

Structure for CFc000281705 (F-Chlorogenin)

3D Structure for CFc000281705 (F-Chlorogenin)