(+)-Lithospermic acid

CAS Registry Number®

28831-65-4
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CAS Name

(+)-Lithospermic acid

Molecular Formula

C27H22O12

Molecular Mass

538.46

Cite this Page

(+)-Lithospermic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=28831-65-4 (retrieved 2024-05-03) (CAS RN: 28831-65-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    183-188 °C

Source(s)

Other Names and Identifiers

InChI

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

InChIKey=UJZQBMQZMKFSRV-RGKBJLTCSA-N

SMILES

C(O)(=O)[C@H]1C=2C(O[C@@H]1C3=CC(O)=C(O)C=C3)=C(O)C=CC2/C=C/C(O[C@H](CC4=CC(O)=C(O)C=C4)C(O)=O)=O

Canonical SMILES

O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C=3OC(C4=CC=C(O)C(O)=C4)C(C(=O)O)C23

Other Names for this Substance

  • 3-Benzofurancarboxylic acid, 4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, (2S,3S)-
  • Lithospermic acid
  • 3-Benzofurancarboxylic acid, 4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, (2S,3S)-
  • (2S,3S)-4-[(1E)-3-[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylic acid
  • Lithospermic acid A

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Deleted or Replaced CAS Registry Numbers

11075-67-5, 54814-35-6

CAS INSIGHTSTM
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