Gingerglycolipid A - ≥95% , CAS No.145937-22-0

CAS: 145937-22-0 Cat. No.: G1252466 Formula: C₃₃H₅₆O₁₄ Molecular Weight: 676.8

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Canonical Smiles

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O

IUPAC Name

[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

InChIKey

MPSGDHOYFIUPSO-MDAKJLGTSA-N

INCHI

1S/C33H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3/b4-3-,7-6-,10-9-/t22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1

Molecular Weight

676.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerolipids
      • Subclass Glycosylglycerols
        • Level5 3-O-beta-D-digalactosyl-sn-glycerols
          • Level6 1-acyl-3-O-beta-D-digalactosyl-sn-glycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Glycerolipids
• Subclass: Glycosylglycerols
• Intermediate Tree Nodes: 3-O-beta-D-digalactosyl-sn-glycerols
• Direct Parent: 1-acyl-3-O-beta-D-digalactosyl-sn-glycerols
• Alternative Parents: Glycosylmonoacylglycerols Lineolic acids and derivatives Disaccharides O-glycosyl compounds Fatty acid esters Oxanes Secondary alcohols Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Polyols Hydrocarbon derivatives Primary alcohols Carbonyl compounds Organic oxides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1-acyl-3-o-beta-d-digalactosyl-sn-glycerol - Glycosylmonoacylglycerol - Glycosylmonoradylglycerol - Octadecanoid - Disaccharide - Glycosyl compound - O-glycosyl compound - Fatty acid ester - Fatty acyl - Oxane - Carboxylic acid ester - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Acetal - Monocarboxylic acid or derivatives - Polyol - Primary alcohol - Carbonyl group - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-acyl-3-o-beta-d-digalactosyl-sn-glycerols. These are glycosylmonoacylglycerols carrying a beta-D-digalactose at the 3-position of the glycerol moiety and a fatty acyl at the O-1 position of the glycerol moiety.
• External Descriptors: Not available

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: 676.800 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 23
• Exact Mass: 676.367 Da
• Monoisotopic Mass: 676.367 Da
• Topological Polar Surface Area: 225.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 929.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1