CHEBI:208836 - Irpexan

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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 Irpexan
ChEBI ID CHEBI:208836
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H62O7
Net Charge 0
Average Mass 606.885
Monoisotopic Mass 606.44955
InChI InChI=1S/C36H62O7/c1-25(2)14-9-16-27(5)18-11-19-28(6)20-12-22-31(43-35-34(40)33(39)32(38)30(24-37)42-35)36(8,41)23-13-21-29(7)17-10-15-26(3)4/h14-15,18,20-21,30-35,37-41H,9-13,16-17,19,22-24H2,1-8H3/b27-18+,28-20+,29-21+/t30-,31?,32-,33+,34+,35+,36?/m1/s1
InChIKey AAEDIAWSKYSEKJ-ULWXIDRDSA-N
SMILES O1[C@@H](OC(C(O)(CC/C=C(/CCC=C(C)C)\C)C)CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)[C@@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
Metabolite of Species Details
Irpex (NCBI:txid5318) See: PubMed
ChEBI Ontology
Outgoing Irpexan (CHEBI:208836) is a triterpenoid (CHEBI:36615)
IUPAC Name
(2S,3S,4S,5S,6R)-2-[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Manual Xref Database
8707147 ChemSpider
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