EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:224227 - Gloeophyllin H

ChEBI IDCHEBI:224227
ChEBI NameGloeophyllin H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H48O7
Net Charge0
Average Mass544.729
Monoisotopic Mass544.34000
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@]2(O)C3=C(C[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC3=O)C(C)C
InChIInChI=1S/C32H48O7/c1-17(2)18(3)9-10-19(4)21-11-14-32(38)27-22(15-26(31(21,32)8)39-20(5)33)29(6)13-12-25(35)30(7,28(36)37)24(29)16-23(27)34/h17,19,21,24-26,35,38H,3,9-16H2,1-2,4-8H3,(H,36,37)/t19-,21-,24-,25+,26-,29-,30+,31+,32+/m1/s1
InChIKeyCMDVUZVMWFSCET-LYWHDOLQSA-N
Species of MetaboliteComponentSourceComments
Gloeophyllum abietinum (ncbitaxon:180171) - PubMed (25915800)
ChEBI Ontology
Outgoing Relation(s)
Gloeophyllin H (CHEBI:224227) is a ergostanoid (CHEBI:50403)
IUPAC Name 
(3S,4S,5R,10S,12R,13S,14R,17R)-12-acetyloxy-3,14-dihydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-4-carboxylic acid