EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:188896 - estriol acetate benzoate

ChEBI IDCHEBI:188896
ChEBI Nameestriol acetate benzoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H32O6
Net Charge0
Average Mass476.569
Monoisotopic Mass476.21989
SMILES[H][C@@]12CCc3cc(OC(=O)c4ccccc4)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C[C@@]21[H]
InChIInChI=1S/C29H32O6/c1-17(30)33-26-16-25-24-11-9-20-15-21(35-28(32)19-7-5-4-6-8-19)10-12-22(20)23(24)13-14-29(25,3)27(26)34-18(2)31/h4-8,10,12,15,23-27H,9,11,13-14,16H2,1-3H3/t23-,24-,25+,26-,27+,29+/m1/s1
InChIKeyVQHGRIUWSVCJPX-HSZAMCLRSA-N
Species of MetaboliteComponentSourceComments
Phyllostachys violascens (ncbitaxon:1903417) stem (BTO:0001300) MetaboLights (MTBLS3970) Strain: Phyllostachys violascens cv. Viridisulcata
ChEBI Ontology
Outgoing Relation(s)
estriol acetate benzoate (CHEBI:188896) is a steroid ester (CHEBI:47880)
IUPAC Name 
[(8R,9S,13S,14S,16R,17R)-16,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
Manual XrefsDatabases
570990ChemSpider
D01989KEGG DRUG
Registry NumbersSources
CAS:2508-47-6ChemIDplus