Lithospermic acid - analytical standard, ≥98% , CAS No.28831-65-4

CAS: 28831-65-4 Cat. No.: L115710 Summenformel: C₂₇H₂₂O₁₂ Molekulargewicht: 538.46

GRADE & PURITY Analytical standard, ≥98%

Synonyms

(2S,3S)-4-[(1E)-3-[(1R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY]-3-OXOPROP-1-EN-1-YL]-2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-2,3-DIHYDRO-1-BENZOFURAN-3-CARBOXYLIC ACID | SCHEMBL13284084 | (2S,3S)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

(2S,3S)-4-[(1E)-3-[(1R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY]-3-OXOPROP-1-EN-1-YL]-2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-2,3-DIHYDRO-1-BENZOFURAN-3-CARBOXYLIC ACID | SCHEMBL13284084 | (2S,3S)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop

Spezifikationen & Reinheit

analytical standard, ≥98%

Storage

Store at 2-8°C,Protected from light,Argon charged

Verschickt in

Wet ice

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

Note

Analytischer Standard

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528774535
• Kanonisches Lächeln: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O
• IUPAC Name: (2S,3S)-4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
• InChIKey: UJZQBMQZMKFSRV-RGKBJLTCSA-N
• INCHI: 1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1
• Isomere SMILES: C1=CC(=C(C=C1C[C@H](C(=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)O)O
• Molekulargewicht: 538.46
• Reaxy-Rn: 11246507
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11246507&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: Coumaric acids and derivatives Phenylpropanoic acids Tricarboxylic acids and derivatives Coumarans Styrenes Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Fatty acid esters Enoate esters Oxacyclic compounds Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - Coumaric acid or derivatives - 3-phenylpropanoic-acid - Tricarboxylic acid or derivatives - Coumaran - Catechol - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acid ester - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Ether - Carboxylic acid - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: 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

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CA4 Tclin Carbonic anhydrase 4 (1 Activities)

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CA12 Tclin Carbonic anhydrase 12 (1 Activities)

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CA7 Tclin Carbonic anhydrase 7 (1 Activities)

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CA2 Tclin Carbonic anhydrase II (17698 Activities)

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CA1 Tclin Carbonic anhydrase I (13240 Activities)

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CA12 Tclin Carbonic anhydrase XII (6231 Activities)

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Ca7 Carbonic anhydrase VII (3 Activities)

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CA4 Carbonic anhydrase IV (1713 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light sensitive
• Molekulargewicht: 538.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 538.111 Da
• Monoisotopic Mass: 538.111 Da
• Topological Polar Surface Area: 211.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 922.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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