Macranthoidin B - 10mM in DMSO , CAS No.136849-88-2

CAS: 136849-88-2 Cat. No.: M421399 分子式: C₆₅H₁₀₆O₃₂ 分子量: 1399.52 PubChem CID: 71307567

GRADE & PURITY 10mM in DMSO

Synonyms

MFCD20487834 | HY-N0864 | CCG-270678 | Olean-12-en-28-oic acid, 3-[(O-beta-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-alpha-L-arabinopyranosyl)oxy]-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucop

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

同義語

MFCD20487834 | HY-N0864 | CCG-270678 | Olean-12-en-28-oic acid, 3-[(O-beta-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-alpha-L-arabinopyranosyl)oxy]-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucop

仕様と純度

10mM in DMSO

保管条件

Protected from light,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。

名前と識別子

• パブケム・シド: 528773087
• カノニカル・スマイル: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChIKey: RKINZCVTEPSBCI-ZBXZRPIVSA-N
• INCHI: 1S/C65H106O32/c1-25-36(71)51(95-55-48(83)44(79)50(31(21-68)91-55)94-54-46(81)42(77)39(74)30(20-67)90-54)49(84)57(88-25)96-52-37(72)28(70)22-86-58(52)93-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6)59(85)97-56-47(82)43(78)40(75)32(92-56)23-87-53-45(80)41(76)38(73)29(19-66)89-53/h8,25,27-58,66-84H,9-24H2,1-7H3/t25-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,61-,62-,63+,64+,65-/m0/s1
• 異性体SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
• PubChem CID: 71307567
• 分子量: 1399.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Terpene glycosides
        • Level5 Triterpene glycosides
          • Level6 Triterpene saponins

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Triterpene glycosides
• Direct Parent: Triterpene saponins
• Alternative Parents: Triterpenoids Oligosaccharides Steroids and steroid derivatives O-glycosyl compounds Oxanes Secondary alcohols Carboxylic acid esters Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpene saponin - Triterpenoid - Oligosaccharide - Steroid - Glycosyl compound - O-glycosyl compound - Oxane - Secondary alcohol - Carboxylic acid ester - Oxacycle - Polyol - Acetal - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Primary alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Alcohol - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
• 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

化学的性質と物理的性質

• 感度: light sensitive
• 分子量: 1399.500 g/mol
• XLogP3: -4.000
• Hydrogen Bond Donor Count: 19
• Hydrogen Bond Acceptor Count: 32
• Rotatable Bond Count: 18
• Exact Mass: 1398.67 Da
• Monoisotopic Mass: 1398.67 Da
• Topological Polar Surface Area: 512.000 Ų
• Heavy Atom Count: 97
• Formal Charge: 0
• Complexity: 2720.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 38
• 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