ChemFOnt: Showing chemical card for 3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid (CFc000142816)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:49 UTC

Chemfont ID

CFc000142816

Molecule Identification

Common Name

3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid

Definition

3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic 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 3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-oxo-3-[(3,4,5-Trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoate	Generator
3-oxo-3-[(3,4,5-Trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulphooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoate	Generator
3-oxo-3-[(3,4,5-Trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulphooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid	Generator

Chemical Formula

C₂₉H₄₆O₁₃S

Average Molecular Weight

634.73

Monoisotopic Molecular Weight

634.265912715

IUPAC Name

3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid

Traditional Name

3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C)=C(/C)CC\C([H])=C(/C)COS(O)(=O)=O

InChI Identifier

InChI=1S/C29H46O13S/c1-6-29(5,42-28-27(35)26(34)25(33)22(41-28)18-39-24(32)16-23(30)31)15-9-14-20(3)11-7-10-19(2)12-8-13-21(4)17-40-43(36,37)38/h6,10,13-14,22,25-28,33-35H,1,7-9,11-12,15-18H2,2-5H3,(H,30,31)(H,36,37,38)/b19-10-,20-14+,21-13+

InChI Key

VLVYVBSBADVGII-YLCPDNOISA-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
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Sulfuric acid ester
Oxane
Sulfuric acid monoester
Sulfate-ester
1,3-dicarbonyl compound
Alkyl sulfate
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
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	0.04 g/L	ALOGPS
logP	0.95	ALOGPS
logP	3.3	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	206.35 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	157.49 m³·mol⁻¹	ChemAxon
Polarizability	65.88 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

HMDB0162408

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-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid (CFc000142816)

MOL for CFc000142816 (3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid)

3D MOL for CFc000142816 (3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid)

3D SDF for CFc000142816 (3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid)

3D-SDF for CFc000142816 (3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid)

PDB for CFc000142816 (3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid)

3D PDB for CFc000142816 (3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid)

SMILES for CFc000142816 (3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid)

INCHI for CFc000142816 (3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid)

Structure for CFc000142816 (3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid)

3D Structure for CFc000142816 (3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-(sulfooxy)hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid)