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CHEBI:227570 - Irpeksolactin D

ChEBI IDCHEBI:227570
ChEBI NameIrpeksolactin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H46O5
Net Charge0
Average Mass498.704
Monoisotopic Mass498.33452
SMILESC=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C(=O)C=C4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
InChIInChI=1S/C31H46O5/c1-17(2)18(3)9-10-19(27(35)36)25-22(33)16-31(8)26-20(11-14-30(25,31)7)29(6)13-12-24(34)28(4,5)23(29)15-21(26)32/h11,15,17,19,22,24-26,33-34H,3,9-10,12-14,16H2,1-2,4-8H3,(H,35,36)/t19-,22-,24-,25+,26+,29-,30-,31+/m1/s1
InChIKeyOTASRFGKLPQPNK-ZVSOMRCYSA-N
Species of MetaboliteComponentSourceComments
Irpex lacteus (ncbitaxon:5319) - PubMed (30851507)
ChEBI Ontology
Outgoing Relation(s)
Irpeksolactin D (CHEBI:227570) is a cholanoid (CHEBI:36078)
IUPAC Name 
(2R)-2-[(3R,8S,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,8,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid