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Substance Name: Lithospermic acid
RN: 28831-65-4
UNII: 100IP83JAC
InChIKey: UJZQBMQZMKFSRV-RGKBJLTCSA-N

Note

  • Isolated from Lithospermum ruderale.

Molecular Formula

  • C27-H22-O12

Molecular Weight

  • 538.459
 
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Names and Synonyms

Name of Substance

  • Lithospermic acid

Synonyms

  • 4-(3-(1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylic acid
  • UNII-100IP83JAC

Systematic Name

  • 3-Benzofurancarboxylic acid, 4-(3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-

Registry Numbers

CAS Registry Number

  • 28831-65-4

FDA UNII

  • 100IP83JAC

System Generated Number

  • 0028831654

Structure Descriptors

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

InChIKey

UJZQBMQZMKFSRV-RGKBJLTCSA-N

Smiles

O1[C@@H]([C@H](c2c1c(ccc2\C=C\C(=O)O[C@H](Cc1cc(c(cc1)O)O)C(=O)O)O)C(=O)O)c1cc(c(cc1)O)O