(+)-Lithospermic acid

C27H22O12CAS 28831-65-4538.46 g/mol

Open in Covalent MOL file
OOHOOHOHHOOOHOHOOOH
AlkeneCarboxylic acidEsterEtherPhenol

Properties

Molecular formula
C27H22O12
Molar mass
538.46 g/mol
Exact mass
538.1111 Da
Melting point
183–188 °C
logP
2.77Crippen estimate
Polar surface area
211.3 Ų
H-bond donors / acceptors
7 / 10
Rotatable bonds
8
Stereocentres
S, S, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
28831-65-4
SMILES
O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey
UJZQBMQZMKFSRV-RGKBJLTCSA-N
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

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Names and synonyms

5 names
  • 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

Work with (+)-Lithospermic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Salvianolic acid B115939-25-889 % similar Salvianolic acid B121521-90-289 % similar Salvianolic acid Y1638738-76-789 % similar Rosmarinic acid20283-92-562 % similar α-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxybenzenepropanoic acid537-15-562 % similar Salvianolic acid D142998-47-858 % similar Salvianolic acid96574-01-558 % similar Salvianolicacid C115841-09-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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