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CHEBI:168611 - 3b,16a-Dihydroxyandrostenone sulfate

Default Structure
ChEBI IDCHEBI:168611
ChEBI Name3b,16a-Dihydroxyandrostenone sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H28O6S
Net Charge0
Average Mass384.494
Monoisotopic Mass384.16066
SMILES[H][C@@]12CCC3CC(=O)C=C(O)[C@]3(C)[C@@]1([H])CC[C@]1(C)C[C@H](OS(=O)(=O)O)C[C@]12[H]
InChIInChI=1S/C19H28O6S/c1-18-6-5-15-14(16(18)9-13(10-18)25-26(22,23)24)4-3-11-7-12(20)8-17(21)19(11,15)2/h8,11,13-16,21H,3-7,9-10H2,1-2H3,(H,22,23,24)/t11?,13-,14-,15+,16+,18-,19+/m1/s1
InChIKeyVGFDFWZBUWIRGA-LZRZFMTJSA-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)
3b,16a-Dihydroxyandrostenone sulfate (CHEBI:168611) is a steroid sulfate (CHEBI:16158)
IUPAC Name 
[(8S,9S,10S,13R,14S,16R)-1-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] hydrogen sulate