ChemFOnt: Showing chemical card for VI3NeuAc-nLc6Cer (CFc000042862)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:36 UTC

Chemfont ID

CFc000042862

Molecule Identification

Common Name

VI3NeuAc-nLc6Cer

Definition

VI3NeuAc-nLc6Cer is classified as a member of the Glycosyl-N-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. VI3NeuAc-nLc6Cer is considered to be soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value

Source

(2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyethylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

Generator

Chemical Formula

C₇₁H₁₂₂N₄O₄₁

Average Molecular Weight

1687.744

Monoisotopic Molecular Weight

1686.758449364

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(CCCCCCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]7(C[C@]([H])(O)[C@@]([H])(N=C(C)O)[C@@]([H])(O7)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])N=C(C)O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(C)O

InChI Identifier

InChI=1S/C71H122N4O41/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(87)33(72-29(2)83)28-103-66-53(97)52(96)59(42(27-82)109-66)112-68-55(99)62(48(92)38(23-78)105-68)114-64-44(74-31(4)85)50(94)57(40(25-80)107-64)110-67-54(98)61(47(91)37(22-77)104-67)113-65-45(75-32(5)86)51(95)58(41(26-81)108-65)111-69-56(100)63(49(93)39(24-79)106-69)116-71(70(101)102)20-35(88)43(73-30(3)84)60(115-71)46(90)36(89)21-76/h18-19,33-69,76-82,87-100H,6-17,20-28H2,1-5H3,(H,72,83)(H,73,84)(H,74,85)(H,75,86)(H,101,102)/t33-,34+,35-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66+,67-,68-,69-,71-/m0/s1

InChI Key

DKFPAZPUUSLXBX-RBRDEBIYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosphingolipids

Alternative Parents

Substituents

Glycosphingolipid
Oligosaccharide
Neuraminic acid
Fatty acyl glycoside
N-acyl-alpha-hexosamine
C-glucuronide
Alkyl glycoside
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Fatty acyl
Pyran
Oxane
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Alcohol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062450)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.16 g/L	ALOGPS
logP	0.09	ALOGPS
logP	-6.5	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	2.34	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	45	ChemAxon
Hydrogen Donor Count	26	ChemAxon
Polar Surface Area	721.71 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	380.38 m³·mol⁻¹	ChemAxon
Polarizability	174.25 Å³	ChemAxon
Number of Rings	7	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

HMDB0062450

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 VI3NeuAc-nLc6Cer (CFc000042862)

MOL for CFc000042862 (VI3NeuAc-nLc6Cer)

3D MOL for CFc000042862 (VI3NeuAc-nLc6Cer)

3D SDF for CFc000042862 (VI3NeuAc-nLc6Cer)

3D-SDF for CFc000042862 (VI3NeuAc-nLc6Cer)

PDB for CFc000042862 (VI3NeuAc-nLc6Cer)

3D PDB for CFc000042862 (VI3NeuAc-nLc6Cer)

SMILES for CFc000042862 (VI3NeuAc-nLc6Cer)

INCHI for CFc000042862 (VI3NeuAc-nLc6Cer)

Structure for CFc000042862 (VI3NeuAc-nLc6Cer)

3D Structure for CFc000042862 (VI3NeuAc-nLc6Cer)