CHEBI:227544 - Irpeksolactin I

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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 Irpeksolactin I
ChEBI ID CHEBI:227544
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H50O6
Net Charge 0
Average Mass 518.735
Monoisotopic Mass 518.36074
InChI InChI=1S/C31H50O6/c1-27(2)22-11-10-20-19(29(22,5)15-14-23(27)33)13-16-30(6)25(21(32)17-31(20,30)7)18(26(35)36)9-12-24(34)28(3,4)37-8/h10,13,18,21-25,32-34H,9,11-12,14-17H2,1-8H3,(H,35,36)/t18-,21-,22+,23+,24?,25+,29-,30-,31+/m1/s1
InChIKey WHISHYNXGOUKGT-UTOUSUKXSA-N
SMILES O=C(O)[C@@H]([C@@H]1[C@@]2([C@@](C=3C([C@@]4([C@H](C([C@@H](O)CC4)(C)C)CC3)C)=CC2)(C)C[C@H]1O)C)CCC(O)C(OC)(C)C
Metabolite of Species Details
Irpex lacteus (NCBI:txid5319) See: PubMed
ChEBI Ontology
Outgoing Irpeksolactin I (CHEBI:227544) is a triterpenoid (CHEBI:36615)
IUPAC Name
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-6-methoxy-6-methylheptanoic acid