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CHEBI:231993 - Schleicherastatin 6

ChEBI IDCHEBI:231993
ChEBI NameSchleicherastatin 6
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46O3
Net Charge0
Average Mass430.673
Monoisotopic Mass430.34470
SMILESCC(C)[C@H](C)C[C@@H](O)[C@@H](C)C1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H46O3/c1-16(2)17(3)13-24(30)18(4)21-7-8-22-26-23(10-12-28(21,22)6)27(5)11-9-20(29)14-19(27)15-25(26)31/h15-18,20-24,26,29-30H,7-14H2,1-6H3/t17-,18+,20+,21?,22+,23+,24-,26+,27+,28-/m1/s1
InChIKeyPKESXWKAOMUZDM-BBQYQLKJSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) esophageal mucosa (BTO:0002859) MetaboLights (MTBLS4816)
ChEBI Ontology
Outgoing Relation(s)
Schleicherastatin 6 (CHEBI:231993) is a cholanoid (CHEBI:36078)
IUPAC Name 
(3S,8S,9S,10R,13R,14S)-3-hydroxy-17-[(2S,3R,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one