ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylic acid (CFc000164521)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:16 UTC

Chemfont ID

CFc000164521

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-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 3,4,5-trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₇H₅₀O₉

Average Molecular Weight

518.688

Monoisotopic Molecular Weight

518.34548319

IUPAC Name

3,4,5-trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H50O9/c1-17(2)8-5-9-18(3)10-6-12-20(16-28)13-7-11-19(4)14-15-21(29)35-27-24(32)22(30)23(31)25(36-27)26(33)34/h17-20,22-25,27-28,30-32H,5-16H2,1-4H3,(H,33,34)

InChI Key

ATXOQJDIBVXXQI-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Fatty alcohol
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Pyran
Hydroxy acid
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Primary alcohol
Organooxygen compound
Carbonyl group
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	0.022 g/L	ALOGPS
logP	4.36	ALOGPS
logP	4.54	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-1.6	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	19	ChemAxon
Refractivity	134.03 m³·mol⁻¹	ChemAxon
Polarizability	59.73 Å³	ChemAxon
Number of Rings	1	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

HMDB0184233

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-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylic acid (CFc000164521)

MOL for CFc000164521 (3,4,5-trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000164521 (3,4,5-trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000164521 (3,4,5-trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000164521 (3,4,5-trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylic acid)

PDB for CFc000164521 (3,4,5-trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000164521 (3,4,5-trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000164521 (3,4,5-trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000164521 (3,4,5-trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylic acid)

Structure for CFc000164521 (3,4,5-trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000164521 (3,4,5-trihydroxy-6-{[8-(hydroxymethyl)-4,12,16-trimethylheptadecanoyl]oxy}oxane-2-carboxylic acid)