Oleoside - ≥98% , CAS No.178600-68-5

CAS: 178600-68-5 Cat. No.: O1300397 PubChem CID: 101042548

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC(=O)O
• IUPAC Name: (4S,5E,6S)-4-(carboxymethyl)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
• InChIKey: PNMNSRMFRJNZFD-IPEIANHJSA-N
• INCHI: 1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5,7,9,11-13,15-17,20-22H,3-4H2,1H3,(H,18,19)(H,23,24)/b6-2+/t7-,9+,11+,12-,13+,15-,16-/m0/s1
• Isomere SMILES: C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC(=O)O
• Alternative CAS-Nummer: 178600-68-5
• PubChem CID: 101042548

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene glycosides
• Alternative Parents: O-glycosyl compounds Iridoids and derivatives Monocyclic monoterpenoids Sugar acids and derivatives Dicarboxylic acids and derivatives Oxanes Monosaccharides Vinylogous esters Secondary alcohols Acetals Carboxylic acids Polyols Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Primary alcohols Organic oxides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Terpene glycoside - Glycosyl compound - Secoiridoid-skeleton - O-glycosyl compound - Monocyclic monoterpenoid - Monoterpenoid - Sugar acid - Dicarboxylic acid or derivatives - Monosaccharide - Oxane - Vinylogous ester - Secondary alcohol - Polyol - Organoheterocyclic compound - Oxacycle - Acetal - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Primary alcohol - Aliphatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 390.340 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 390.116 Da
• Monoisotopic Mass: 390.116 Da
• Topological Polar Surface Area: 183.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 628.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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

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