ChemFOnt: Showing chemical card for {[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonic acid (CFc000142767)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:44 UTC

Chemfont ID

CFc000142767

Molecule Identification

Common Name

{[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonic acid

Definition

{[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on {[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonate	Generator
{[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulphonate	Generator
{[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₃₂H₅₄O₁₄S

Average Molecular Weight

694.83

Monoisotopic Molecular Weight

694.323427593

IUPAC Name

{[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonic acid

Traditional Name

[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CCC(C)(OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)C=C)=C(/C)CC\C([H])=C(/C)COS(O)(=O)=O

InChI Identifier

InChI=1S/C32H54O14S/c1-7-32(6,16-10-15-20(3)12-8-11-19(2)13-9-14-21(4)18-42-47(39,40)41)46-31-28(38)26(36)29(23(17-33)44-31)45-30-27(37)25(35)24(34)22(5)43-30/h7,11,14-15,22-31,33-38H,1,8-10,12-13,16-18H2,2-6H3,(H,39,40,41)/b19-11-,20-15+,21-14+

InChI Key

AFMYJZDKWLFCNE-MBRLAHHUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Oxane
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
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	0.19 g/L	ALOGPS
logP	1.21	ALOGPS
logP	0.89	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	172.86 m³·mol⁻¹	ChemAxon
Polarizability	73.2 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

HMDB0162359

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 {[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonic acid (CFc000142767)

MOL for CFc000142767 ({[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonic acid)

3D MOL for CFc000142767 ({[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonic acid)

3D SDF for CFc000142767 ({[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonic acid)

3D-SDF for CFc000142767 ({[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonic acid)

PDB for CFc000142767 ({[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonic acid)

3D PDB for CFc000142767 ({[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonic acid)

SMILES for CFc000142767 ({[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonic acid)

INCHI for CFc000142767 ({[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonic acid)

Structure for CFc000142767 ({[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonic acid)

3D Structure for CFc000142767 ({[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}sulfonic acid)