ChemFOnt: Showing chemical card for 6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000149331)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:31:04 UTC

Chemfont ID

CFc000149331

Molecule Identification

Common Name

6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on 6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₄H₅₈O₁₀

Average Molecular Weight

626.828

Monoisotopic Molecular Weight

626.402998068

IUPAC Name

6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(O)(CO)CCC1=C(O)C(C)=C(C)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1

InChI Identifier

InChI=1S/C34H58O10/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-34(42,19-35)17-15-25-18-26(23(5)24(6)27(25)36)43-33-30(39)28(37)29(38)31(44-33)32(40)41/h18,20-22,28-31,33,35-39,42H,7-17,19H2,1-6H3,(H,40,41)

InChI Key

PMPNJYHSFPYKKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Long chain fatty alcohol
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
4-alkoxyphenol
Xylene
O-xylene
M-cresol
Phenoxy compound
Phenol ether
O-cresol
Phenol
Beta-hydroxy acid
Hydroxy acid
Fatty acyl
Monosaccharide
Benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Tertiary alcohol
Secondary alcohol
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Primary alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.0098 g/L	ALOGPS
logP	4.77	ALOGPS
logP	6.34	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	167.67 m³·mol⁻¹	ChemAxon
Polarizability	71.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0168923

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 6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000149331)

MOL for CFc000149331 (6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000149331 (6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000149331 (6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000149331 (6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000149331 (6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000149331 (6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000149331 (6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000149331 (6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000149331 (6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000149331 (6-{5-[3,4-dihydroxy-3-(4,8,12-trimethyltridecyl)butyl]-4-hydroxy-2,3-dimethylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)