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9'''-MethyllithosperMate B - 98%, high purity , CAS No.1167424-32-9
Basic Description
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
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.
Names and Identifiers
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
INCHI
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
InChIKey
HBYGJMZNCIGGFN-NQBFDTSGSA-N
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
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
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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