Manninotriose - 10mM in DMSO , CAS No.13382-86-0

CAS: 13382-86-0 Cat. No.: M421280 分子式: C₁₈H₃₂O₁₆ 分子量: 504.44

GRADE & PURITY 10mM in DMSO

Synonyms

CCG-269724 | (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal | O-alpha-D-galactopyranosyl-(1-6)-O-alp

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Manninotriose is a novel and important player in the RFO(Raffinose family oligosaccharides) metabolism of red dead deadnettle; potential to improve the side effects of MTX for ALL treatment.

Specifications

同義語

CCG-269724 | (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal | O-alpha-D-galactopyranosyl-(1-6)-O-alp

仕様と純度

10mM in DMSO

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

製品の性質

ALogP

-6.285

hba_count

5

HBD数

11

回転可能な結合

11

名前と識別子

パブケム・シド

528765594

カノニカル・スマイル

C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O

IUPAC Name

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,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]oxyhexanal

InChIKey

FZWBNHMXJMCXLU-YRBKNLIBSA-N

INCHI

1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1

異性体SMILES

C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O)O)O)O

分子量

504.44

Reaxy-Rn

30920174

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30920174&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty acyl glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty acyl glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acyl glycosides of mono- and disaccharides
• Alternative Parents: Alkyl glycosides O-glycosyl compounds Disaccharides Oxanes Beta-hydroxy aldehydes Alpha-hydroxyaldehydes Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - Disaccharide - Glycosyl compound - O-glycosyl compound - Beta-hydroxy aldehyde - Oxane - Alpha-hydroxyaldehyde - Secondary alcohol - Polyol - Acetal - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aldehyde - Alcohol - Primary alcohol - Aliphatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
• External Descriptors: trisaccharide

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

化学的性質と物理的性質

• DMSO（mg / mL） 最大溶解度: 10
• DMSO（mM） 最大溶解度: 19.8240779603276
• 分子量: 504.400 g/mol
• XLogP3: -7.200
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 11
• Exact Mass: 504.169 Da
• Monoisotopic Mass: 504.169 Da
• Topological Polar Surface Area: 277.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 625.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1