ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid (CFc000164478)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:11 UTC

Chemfont ID

CFc000164478

Molecule Identification

Common Name

3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₂₂H₄₀O₉

Average Molecular Weight

448.553

Monoisotopic Molecular Weight

448.267232868

IUPAC Name

3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)(O)CCCC(C)CCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C22H40O9/c1-13(2)7-5-11-22(4,29)12-6-8-14(3)9-10-15(23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h13-14,16-19,21,24-26,29H,5-12H2,1-4H3,(H,27,28)

InChI Key

IYDSWSCQFMJZAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Pyran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Polyol
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.39 g/L	ALOGPS
logP	2.4	ALOGPS
logP	2.44	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-0.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	110.98 m³·mol⁻¹	ChemAxon
Polarizability	49.5 Å³	ChemAxon
Number of Rings	1	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

HMDB0184190

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid (CFc000164478)

MOL for CFc000164478 (3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid)

3D MOL for CFc000164478 (3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid)

3D SDF for CFc000164478 (3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid)

3D-SDF for CFc000164478 (3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid)

PDB for CFc000164478 (3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid)

3D PDB for CFc000164478 (3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid)

SMILES for CFc000164478 (3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid)

INCHI for CFc000164478 (3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid)

Structure for CFc000164478 (3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid)

3D Structure for CFc000164478 (3,4,5-trihydroxy-6-[(8-hydroxy-4,8,12-trimethyltridecanoyl)oxy]oxane-2-carboxylic acid)