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CHEBI:168494 - ergosta-3beta,5alpha,6beta,25-tetrol

ChEBI IDCHEBI:168494
ChEBI Nameergosta-3beta,5alpha,6beta,25-tetrol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H50O4
Net Charge0
Average Mass450.704
Monoisotopic Mass450.37091
SMILES[H][C@@]12C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CC[C@H](C)C(C)(C)O
InChIInChI=1S/C28H50O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-24,29-32H,7-16H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1
InChIKeyDDUGSCXKUOFBQJ-UXTULTQLSA-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)
ergosta-3beta,5alpha,6beta,25-tetrol (CHEBI:168494) is a ergostanoid (CHEBI:50403)
IUPAC Name 
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Manual XrefsDatabases
LMST01031061LIPID MAPS
10403762ChemSpider