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CHEBI:169002 - Schleicherastatin 5

ChEBI IDCHEBI:169002
ChEBI NameSchleicherastatin 5
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H48O3
Net Charge0
Average Mass444.700
Monoisotopic Mass444.36035
SMILES[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)[C@H](O)C[C@@H](CC)C(C)C)[C@]1([H])C(=O)C=C1C[C@@H](O)CC[C@@]12C
InChIInChI=1S/C29H48O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-25,27,30-31H,7-15H2,1-6H3/t18-,19+,21-,22+,23-,24-,25+,27-,28-,29+/m0/s1
InChIKeyXWLHFTUCQDCSTJ-PNGDTKJZSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Schleicherastatin 5 (CHEBI:169002) has parent hydride stigmastane (CHEBI:26773)
Schleicherastatin 5 (CHEBI:169002) is a steroid (CHEBI:35341)
IUPAC Name 
(3S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Manual XrefsDatabases
9972239ChemSpider