Quillaic Acid - 10mM in DMSO , CAS No.631-01-6

CAS: 631-01-6 Cat. No.: Q425200 Summenformel: C₃₀H₄₆O₅ Molekulargewicht: 486.68 PubChem CID: 101810

GRADE & PURITY 10mM in DMSO

Synonyms

Quillaic acid|631-01-6|(3beta,4alpha,16alpha)-3,16-Dihydroxy-23-oxoolean-12-en-28-oic acid|CHEBI:8710|Quillaic acid(Quillaja sapogenin)|69O8E4G02B|(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyme

Quillaic acid | 631-01-6 | (3beta,4alpha,16alpha)-3,16-Dihydroxy-23-oxoolean-12-en-28-oic acid | CHEBI:8710 | Quillaic acid(Quillaja sapogenin) | 69O8E4G02B | (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

• Pubchem Sid: 528771316
• Kanonisches Lächeln: CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)O)C)C(=O)O)C
• IUPAC Name: (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• InChIKey: MQUFAARYGOUYEV-UAWZMHPWSA-N
• INCHI: 1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1
• Isomere SMILES: C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O
• PubChem CID: 101810
• Molekulargewicht: 486.68

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Steroids and steroid derivatives Beta hydroxy acids and derivatives Secondary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Steroid - Beta-hydroxy acid - Hydroxy acid - Cyclic alcohol - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Alcohol - Carbonyl group - Organic oxygen compound - Aldehyde - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• External Descriptors: Oleananes

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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): >250° C (dec.)
• Molekulargewicht: 486.700 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 486.335 Da
• Monoisotopic Mass: 486.335 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 970.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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