ChemFOnt: Showing chemical card for [7,18-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-19-yl]oxidanesulfonic acid (CFc000156904)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:43:15 UTC

Chemfont ID

CFc000156904

Molecule Identification

Common Name

Definition

[7,18-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-19-yl]oxidanesulfonic acid belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review very few articles have been published on [7,18-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-19-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[7,18-Dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0,.0,]nonadeca-5,7,9-trien-19-yl]oxidanesulfonate	Generator
[7,18-Dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0,.0,]nonadeca-5,7,9-trien-19-yl]oxidanesulphonate	Generator
[7,18-Dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0,.0,]nonadeca-5,7,9-trien-19-yl]oxidanesulphonic acid	Generator
[7,18-Dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-19-yl]oxidanesulfonate	Generator
[7,18-Dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-19-yl]oxidanesulphonate	Generator
[7,18-Dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-19-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₄₀H₄₁NO₂₂S

Average Molecular Weight

919.81

Monoisotopic Molecular Weight

919.184093138

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1C2C(C3=CC(O)=C(OC4OC(COC(=O)CC5C(O)=NC6=CC=CC=C56)C(O)C(O)C4O)C=C13)C(=O)OC1C(OS(O)(=O)=O)C(COC2=O)OC1(O)CO

InChI Identifier

InChI=1S/C40H41NO22S/c1-56-23-8-15(6-7-21(23)43)28-18-10-24(59-39-33(48)32(47)31(46)25(60-39)12-57-27(45)11-19-16-4-2-3-5-20(16)41-36(19)49)22(44)9-17(18)29-30(28)37(50)58-13-26-34(63-64(53,54)55)35(61-38(29)51)40(52,14-42)62-26/h2-10,19,25-26,28-35,39,42-44,46-48,52H,11-14H2,1H3,(H,41,49)(H,53,54,55)

InChI Key

FXQNTRCCPMJFNK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
3-alkylindole
Methoxyphenol
Tricarboxylic acid or derivatives
Indole or derivatives
Indole
Indane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Monosaccharide
Monocyclic benzene moiety
Cyclic carboximidic acid
Tetrahydrofuran
Organic sulfuric acid or derivatives
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.67 g/L	ALOGPS
logP	1.02	ALOGPS
logP	-1.6	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	353.62 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	207.67 m³·mol⁻¹	ChemAxon
Polarizability	87.15 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0176496

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

MOL for CFc000156904 ([7,18-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-19-yl]oxidanesulfonic acid)

3D MOL for CFc000156904 ([7,18-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-19-yl]oxidanesulfonic acid)

3D SDF for CFc000156904 ([7,18-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-19-yl]oxidanesulfonic acid)

3D-SDF for CFc000156904 ([7,18-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-19-yl]oxidanesulfonic acid)

PDB for CFc000156904 ([7,18-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-19-yl]oxidanesulfonic acid)

3D PDB for CFc000156904 ([7,18-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-19-yl]oxidanesulfonic acid)

SMILES for CFc000156904 ([7,18-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-19-yl]oxidanesulfonic acid)

INCHI for CFc000156904 ([7,18-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-19-yl]oxidanesulfonic acid)

Structure for CFc000156904 ([7,18-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-19-yl]oxidanesulfonic acid)

3D Structure for CFc000156904 ([7,18-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-8-{[3,4,5-trihydroxy-6-({[2-(2-hydroxy-3H-indol-3-yl)acetyl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-19-yl]oxidanesulfonic acid)