ChemFOnt: Showing chemical card for Nuzhenide (CFc000282322)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:34 UTC

Chemfont ID

CFc000282322

Molecule Identification

Common Name

Nuzhenide

Definition

Nuzhenide is a member of the class of 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. Nuzhenide is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Nuzhenide can be found in olive, which makes nuzhenide a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Specnuezhenide	MeSH
Nuezhenide	MeSH

Chemical Formula

C₃₁H₄₂O₁₇

Average Molecular Weight

686.66

Monoisotopic Molecular Weight

686.242199892

IUPAC Name

methyl (2S,3E)-3-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl (5E,6S)-5-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

CAS Registry Number

None

SMILES

[H]\C(C)=C1/[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)OC=C(C(=O)OC)C1([H])CC(=O)OC[C@@]1([H])O[C@@]([H])(OCCC2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1

InChI Key

STKUCSFEBXPTAY-YTECAPLWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
Ketone
Secondary alcohol
Cyclic ketone
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302806)

Food

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.44 g/L	ALOGPS
logP	-0.55	ALOGPS
logP	-1.4	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	10.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	158.65 m³·mol⁻¹	ChemAxon
Polarizability	66.71 Å³	ChemAxon
Number of Rings	4	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

HMDB0302806

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006321

KNApSAcK ID

C00010762

Chemspider ID

4945229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440999

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Nuzhenide (CFc000282322)

MOL for CFc000282322 (Nuzhenide)

3D MOL for CFc000282322 (Nuzhenide)

3D SDF for CFc000282322 (Nuzhenide)

3D-SDF for CFc000282322 (Nuzhenide)

PDB for CFc000282322 (Nuzhenide)

3D PDB for CFc000282322 (Nuzhenide)

SMILES for CFc000282322 (Nuzhenide)

INCHI for CFc000282322 (Nuzhenide)

Structure for CFc000282322 (Nuzhenide)

3D Structure for CFc000282322 (Nuzhenide)