CHEBI:6505 - Lithospermic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Lithospermic acid
ChEBI ID CHEBI:6505
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C27H22O12
Net Charge 0
Average Mass 538.457
Monoisotopic Mass 538.11113
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 UJZQBMQZMKFSRV-UJVFRBSWSA-N
SMILES OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c2OC(C(C(O)=O)c12)c1ccc(O)c(O)c1
ChEBI Ontology
Outgoing Lithospermic acid (CHEBI:6505) is a benzofurans (CHEBI:35259)
Synonym Source
Lithospermic acid KEGG COMPOUND
Manual Xrefs Databases
C00002400 KNApSAcK
C08745 KEGG COMPOUND
View more database links
Registry Number Type Source
28831-65-4 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014