Ganglioside gm1 , CAS No.116950-37-9

CAS: 116950-37-9 Cat. No.: G1281000 Molecular Weight: 1546.8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• InChIKey: QPJBWNIQKHGLAU-IQZHVAEDSA-N
• INCHI: 1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1
• Molecular Weight: 1546.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Sphingolipids
      • Subclass Glycosphingolipids
        • Level5 Neutral glycosphingolipids
          • Level6 GalNAcb1-4Galb1-4Glc- (Ganglio series)

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Sphingolipids
• Subclass: Glycosphingolipids
• Intermediate Tree Nodes: Neutral glycosphingolipids
• Direct Parent: GalNAcb1-4Galb1-4Glc- (Ganglio series)
• Alternative Parents: Gangliosides Glycosyl-N-acylsphingosines Oligosaccharides N-acylneuraminic acids Neuraminic acids N-acyl-alpha-hexosamines C-glucuronides Alkyl glycosides C-glycosyl compounds O-glycosyl compounds Ketals Oxanes N-acyl amines Pyrans Acetamides Secondary alcohols Secondary carboxylic acid amides Polyols Monocarboxylic acids and derivatives Carboxylic acids Oxacyclic compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Primary alcohols
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Galnacb1-4galb1-4glcb-cer_backbone - Neuaca2-3galb1-4glcb-cer_backbone - Glycosyl-n-acylsphingosine - Oligosaccharide - N-acylneuraminic acid or derivatives - N-acylneuraminic acid - Neuraminic acid - Fatty acyl glycoside - N-acyl-alpha-hexosamine - C-glucuronide - Alkyl glycoside - C-glycosyl compound - Glycosyl compound - O-glycosyl compound - Ketal - Fatty amide - N-acyl-amine - Fatty acyl - Oxane - Pyran - Acetamide - Secondary alcohol - Carboxamide group - Secondary carboxylic acid amide - Polyol - Carboxylic acid derivative - Carboxylic acid - Acetal - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxide - Primary alcohol - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Alcohol - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as galnacb1-4galb1-4glc- (ganglio series). These are neutral glycosphingolipids in which the root sequence is GalNAcb1-4Galb1-4Glc.
• External Descriptors: sialotetraosylceramide - beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 1546.800 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 20
• Hydrogen Bond Acceptor Count: 31
• Rotatable Bond Count: 52
• Exact Mass: 1545.88 Da
• Monoisotopic Mass: 1545.88 Da
• Topological Polar Surface Area: 541.000 Ų
• Heavy Atom Count: 107
• Formal Charge: 0
• Complexity: 2500.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 28
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1