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CHEBI:166844 - beta-Estradiol 3-sulfate

ChEBI IDCHEBI:166844
ChEBI Namebeta-Estradiol 3-sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H24O5S
Net Charge0
Average Mass352.452
Monoisotopic Mass352.13444
SMILESC[C@@]12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CC[C@H]2O
InChIInChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14?,15?,16?,17-,18-/m1/s1
InChIKeyQZIGLSSUDXBTLJ-QGPAGSFOSA-N
Species of MetaboliteComponentSourceComments
Citrobacter freundii (ncbitaxon:546) Whole Organism (NCIT:C13413) MetaboLights (MTBLS2074)
Serratia plymuthica (ncbitaxon:82996) Whole Organism (NCIT:C13413) MetaboLights (MTBLS2074)
Sphingobacterium faecium (ncbitaxon:34087) Whole Organism (NCIT:C13413) MetaboLights (MTBLS2074)
Pseudomonas protegens (ncbitaxon:380021) Whole Organism (NCIT:C13413) MetaboLights (MTBLS2074)
Klebsiella oxytoca (ncbitaxon:571) Whole Organism (NCIT:C13413) MetaboLights (MTBLS2074)
Enterobacter ludwigii (ncbitaxon:299767) Whole Organism (NCIT:C13413) MetaboLights (MTBLS2074)
Stenotrophomonas maltophilia (ncbitaxon:40324) Whole Organism (NCIT:C13413) MetaboLights (MTBLS2074)
ChEBI Ontology
Outgoing Relation(s)
beta-Estradiol 3-sulfate (CHEBI:166844) is a steroid sulfate (CHEBI:16158)
IUPAC Name 
[(13R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulate
Manual XrefsDatabases
HMDB0004448HMDB
C08357KEGG COMPOUND