CHEBI:191477 - Isolimonic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Isolimonic acid
ChEBI ID CHEBI:191477
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H34O10
Net Charge 0
Average Mass 506.548
Monoisotopic Mass 506.21520
InChI InChI=1S/C26H34O10/c1-22(2)15-9-16(27)24(4)14(25(15,12-35-22)17(28)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14?,15?,17?,19-,20+,23-,24-,25+,26+/m0/s1
InChIKey JSDNZHXBKWCZDG-RWQHKGFASA-N
SMILES O1[C@]2([C@]3(C([C@]4(C(CC3=O)C(OC4)(C)C)C(O)CC(O)=O)CC[C@]2([C@@H](O)C=5C=COC5)C)C)[C@H]1C(O)=O
Metabolite of Species Details
Ulmus parvifolia (NCBI:txid63058) Found in seed (BTO:0001226). See: MetaboLights Study
Ulmus parvifolia (NCBI:txid63058) Found in bark (BTO:0001301). See: MetaboLights Study
ChEBI Ontology
Outgoing Isolimonic acid (CHEBI:191477) is a naphthofuran (CHEBI:39270)
IUPAC Name
(2'S,5aR,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-uran-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzouran-6,3'-oxirane]-2'-carboxylic acid
Manual Xrefs Databases
35014526 ChemSpider
HMDB0038170 HMDB
View more database links