CHEBI:231993 - Schleicherastatin 6

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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 Schleicherastatin 6
ChEBI ID CHEBI:231993
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ChemicalBook:CB3167375, ChemicalBook:CB4183426, eMolecules:494487, ZINC000000899824
Download Molfile XML SDF
Formula C28H46O3
Net Charge 0
Average Mass 430.673
Monoisotopic Mass 430.34470
InChI InChI=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
InChIKey PKESXWKAOMUZDM-BBQYQLKJSA-N
SMILES O=C1C=C2[C@@](CC[C@@H](C2)O)(C)[C@@H]3[C@@H]1[C@H]4[C@](C([C@@H]([C@H](O)C[C@H](C(C)C)C)C)CC4)(C)CC3
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in esophageal mucosa (BTO:0002859). See: MetaboLights Study
ChEBI Ontology
Outgoing 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