CHEBI:176053 - Isomorellic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Isomorellic acid
ChEBI ID CHEBI:176053
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H36O8
Net Charge 0
Average Mass 560.643
Monoisotopic Mass 560.24102
InChI InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-
InChIKey COVMVPHACFXMAX-YVLHZVERSA-N
SMILES O1C2(C34OC5=C(C(=O)C3=CC(CC4C1(C)C)C2=O)C(O)=C6C(OC(C=C6)(C)C)=C5CC=C(C)C)C/C=C(/C)\C(O)=O
ChEBI Ontology
Outgoing Isomorellic acid (CHEBI:176053) is a pyranoxanthones (CHEBI:71238)
IUPAC Name
(Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
Manual Xrefs Databases
8091482 ChemSpider
HMDB0030734 HMDB
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