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CHEBI:136768 - 24-epi-cathasterone-22-O-sulfate

ChEBI IDCHEBI:136768
ChEBI Name24-epi-cathasterone-22-O-sulfate
Stars
ASCII Name24-epi-cathasterone-22-O-sulfate
DefinitionA brassinosteroid that is 24-epi-cathasterone on which the hydroxy hydrogen at position 22 has been replaced by a sulfo group.
Last Modified14 March 2018
Submittermwilliams
DownloadsMolfile
FormulaC28H48O6S
Net Charge0
Average Mass512.753
Monoisotopic Mass512.31716
SMILES[H][C@@]12CC(=O)[C@@]3([H])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)[C@H](C[C@H](C)C(C)C)OS(=O)(=O)O
InChIInChI=1S/C28H48O6S/c1-16(2)17(3)13-26(34-35(31,32)33)18(4)21-7-8-22-20-15-25(30)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-24,26,29H,7-15H2,1-6H3,(H,31,32,33)/t17-,18-,19-,20-,21+,22-,23-,24+,26-,27+,28+/m0/s1
InChIKeyMMHKTOGFTDNQOU-QDUMAPLTSA-N
Species of MetaboliteComponentSourceComments
Brassica napus (ncbitaxon:3708)
- PubMed (27500669)
- MetaboLights (MTBLS312)
Roles Classification
Biological Role:
Brassica napus metabolite  Any plant metabolite that is produced by rapeseed (Brassica napus).
ChEBI Ontology
Outgoing Relation(s)
24-epi-cathasterone-22-O-sulfate (CHEBI:136768) has role Brassica napus metabolite (CHEBI:140165)
24-epi-cathasterone-22-O-sulfate (CHEBI:136768) is a 3α-hydroxy steroid (CHEBI:36835)
24-epi-cathasterone-22-O-sulfate (CHEBI:136768) is a 6-oxo steroid (CHEBI:36883)
24-epi-cathasterone-22-O-sulfate (CHEBI:136768) is a brassinosteroid (CHEBI:22921)
24-epi-cathasterone-22-O-sulfate (CHEBI:136768) is a steroid sulfate (CHEBI:16158)
IUPAC Name 
(22S)-3β-hydroxy-6-oxo-5α-ergostan-22-yl hydrogen sulfate
Synonyms  Source
24-epi-cathasterone-22-sulfateChEBI
24-epicathasterone-22-O-sulfateChEBI
(3β,5α,22S)-3-hydroxy-6-oxoergostan-22-yl hydrogen sulfateIUPAC