9'''-MethyllithosperMate B - ≥98% , CAS No.1167424-32-9

CAS: 1167424-32-9 Cat. No.: M664169 Molecular Weight: 732.6 PubChem CID: 46917416

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O
• IUPAC Name: (2R)-3-(3,4-dihydroxyphenyl)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxypropanoic acid
• InChIKey: HBYGJMZNCIGGFN-NQBFDTSGSA-N
• INCHI: 1S/C37H32O16/c1-50-36(48)29(15-18-3-8-22(39)26(43)13-18)51-30(45)11-6-19-4-10-24(41)34-31(19)32(33(53-34)20-5-9-23(40)27(44)16-20)37(49)52-28(35(46)47)14-17-2-7-21(38)25(42)12-17/h2-13,16,28-29,32-33,38-44H,14-15H2,1H3,(H,46,47)/b11-6+/t28-,29-,32+,33-/m1/s1
• Isomeric SMILES: COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O
• PubChem CID: 46917416
• Molecular Weight: 732.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: Tetracarboxylic acids and derivatives Coumaric acids and derivatives Cinnamic acid esters Phenylpropanoic acids Coumarans Styrenes Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Fatty acid esters Methyl esters Enoate esters Oxacyclic compounds Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - Tetracarboxylic acid or derivatives - Cinnamic acid or derivatives - Coumaric acid or derivatives - Cinnamic acid ester - 3-phenylpropanoic-acid - Coumaran - Catechol - Styrene - Alkyl aryl ether - Fatty acid ester - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Organoheterocyclic compound - Ether - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran 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: 732.600 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 15
• Exact Mass: 732.169 Da
• Monoisotopic Mass: 732.169 Da
• Topological Polar Surface Area: 267.000 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 1310.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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