ChemFOnt: Showing chemical card for Ganglioside GD1b (d18:1/22:1(13Z)) (CFc000007394)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:53:41 UTC

Chemfont ID

CFc000007394

Molecule Identification

Common Name

Ganglioside GD1b (d18:1/22:1(13Z))

Definition

3301

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈₉H₁₅₅N₃O₃₉

Average Molecular Weight

1891.1797

Monoisotopic Molecular Weight

1890.023772233

IUPAC Name

(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-(docos-13-enamido)-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

None

SMILES

[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCC=CCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C89H155N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(106)92-54(55(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-120-83-74(114)72(112)77(62(47-97)123-83)126-85-75(115)81(78(63(48-98)124-85)127-82-53(40-50(3)99)76(69(109)60(45-95)121-82)125-84-73(113)71(111)68(108)59(44-94)122-84)131-89(87(118)119)42-57(104)66(91-52(5)101)80(130-89)70(110)61(46-96)128-88(86(116)117)41-56(103)65(90-51(4)100)79(129-88)67(107)58(105)43-93/h20-21,36,38,53-63,65-85,93-98,102-105,107-115H,6-19,22-35,37,39-49H2,1-5H3,(H,90,100)(H,91,101)(H,92,106)(H,116,117)(H,118,119)/t53-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,65-,66-,67-,68+,69+,70-,71+,72-,73-,74-,75-,76-,77-,78+,79?,80?,81-,82+,83-,84+,85+,88-,89+/m1/s1

InChI Key

VLWYFBXOEROLMC-IDECAOSRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0011830)
Extracellular (HMDB: HMDB0011830)

Source

Exogenous

Exogenous (HMDB: HMDB0011830)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0011830)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	1.83	ALOGPS
logP	2.01	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	39	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	674.1 Å²	ChemAxon
Rotatable Bond Count	63	ChemAxon
Refractivity	457.62 m³·mol⁻¹	ChemAxon
Polarizability	202.87 Å³	ChemAxon
Number of Rings	6	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028499

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 Ganglioside GD1b (d18:1/22:1(13Z)) (CFc000007394)

MOL for CFc000007394 (Ganglioside GD1b (d18:1/22:1(13Z)))

3D MOL for CFc000007394 (Ganglioside GD1b (d18:1/22:1(13Z)))

3D SDF for CFc000007394 (Ganglioside GD1b (d18:1/22:1(13Z)))

3D-SDF for CFc000007394 (Ganglioside GD1b (d18:1/22:1(13Z)))

PDB for CFc000007394 (Ganglioside GD1b (d18:1/22:1(13Z)))

3D PDB for CFc000007394 (Ganglioside GD1b (d18:1/22:1(13Z)))

SMILES for CFc000007394 (Ganglioside GD1b (d18:1/22:1(13Z)))

INCHI for CFc000007394 (Ganglioside GD1b (d18:1/22:1(13Z)))

Structure for CFc000007394 (Ganglioside GD1b (d18:1/22:1(13Z)))

3D Structure for CFc000007394 (Ganglioside GD1b (d18:1/22:1(13Z)))