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CHEBI:6505 - Lithospermic acid

ChEBI IDCHEBI:6505
ChEBI NameLithospermic acid
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC27H22O12
Net Charge0
Average Mass538.461
Monoisotopic Mass538.11113
SMILESO=C(/C=C/c1ccc(O)c2c1C(C(=O)O)C(c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=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
InChIKeyUJZQBMQZMKFSRV-UJVFRBSWSA-N
ChEBI Ontology
Outgoing Relation(s)
Lithospermic acid (CHEBI:6505) is a benzofurans (CHEBI:35259)
Synonym  Source
Lithospermic acidKEGG COMPOUND
Manual XrefsDatabases
C08745KEGG COMPOUND
C00002400KNApSAcK
Registry NumbersSources
CAS:28831-65-4KEGG COMPOUND