CHEBI:184051 - Garcinolic 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 Garcinolic acid
ChEBI ID CHEBI:184051
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H46O9
Net Charge 0
Average Mass 646.777
Monoisotopic Mass 646.31418
InChI InChI=1S/C38H46O9/c1-21(2)11-10-18-36(8)19-17-24-29(39)28-30(40)26-12-9-13-27-35(6,7)47-37(34(43)44,20-16-23(5)33(41)42)38(26,27)46-32(28)25(31(24)45-36)15-14-22(3)4/h11-12,14,16-17,19,27,39H,9-10,13,15,18,20H2,1-8H3,(H,41,42)(H,43,44)/b23-16+/t27?,36?,37-,38?/m0/s1
InChIKey VDSCKSOYNLTQSY-VGJPRPLGSA-N
SMILES O1C(C2C3(OC4=C(C(=O)C3=CCC2)C(O)=C5C(OC(C=C5)(CCC=C(C)C)C)=C4CC=C(C)C)[C@]1(C/C=C(\C)/C(O)=O)C(O)=O)(C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in small intestine (BTO:0000651). of strain C57BL/6 Mouse [THESAURUS.OWL#C14424] See: MetaboLights Study
Nippostrongylus brasiliensis (NCBI:txid27835) Found in Whole Organism (THESAURUS.OWL#C13413). See: MetaboLights Study
ChEBI Ontology
Outgoing Garcinolic acid (CHEBI:184051) is a pyranoxanthones (CHEBI:71238)
IUPAC Name
(4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid
Manual Xref Database
5257118 ChemSpider
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