CHEBI:172769 - (+)-Isoxanthochymol

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 (+)-Isoxanthochymol
ChEBI ID CHEBI:172769
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H50O6
Net Charge 0
Average Mass 602.812
Monoisotopic Mass 602.36074
InChI InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3
InChIKey KXTNVBQRLRYVCO-UHFFFAOYSA-N
SMILES O1C=2C3(CC(C(C(C3=O)(C(=O)C2C(=O)C4=CC(O)=C(O)C=C4)CC=C(C)C)(C)C)CC=C(C)C)CC(C1(C)C)CC=C(C)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing (+)-Isoxanthochymol (CHEBI:172769) is a monoterpenoid (CHEBI:25409)
IUPAC Name
7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
Manual Xrefs Databases
26503906 ChemSpider
HMDB0029485 HMDB
View more database links