CHEBI:191561 - Isothankunic 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 Isothankunic acid
ChEBI ID CHEBI:191561
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H48O6
Net Charge 0
Average Mass 504.708
Monoisotopic Mass 504.34509
InChI InChI=1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)
InChIKey BMPKVVLYKVNDQD-UHFFFAOYSA-N
SMILES OC12C(C3C(C4(C(C5C(CC4)(CCC(C5C)C)C(O)=O)=CC3)C)(CC1O)C)(CCC(O)C2(CO)C)C
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 Isothankunic acid (CHEBI:191561) is a triterpenoid (CHEBI:36615)
IUPAC Name
8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Manual Xrefs Databases
35015022 ChemSpider
HMDB0040772 HMDB
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