CHEBI:188896 - estriol acetate benzoate

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name estriol acetate benzoate
ChEBI ID CHEBI:188896
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H32O6
Net Charge 0
Average Mass 476.569
Monoisotopic Mass 476.21989
InChI InChI=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
InChIKey VQHGRIUWSVCJPX-HSZAMCLRSA-N
SMILES O([C@@H]1[C@@]2([C@]([C@]3([C@](CC2)(C4=C(CC3)C=C(OC(=O)C5=CC=CC=C5)C=C4)[H])[H])(C[C@H]1OC(=O)C)[H])C)C(=O)C
Metabolite of Species Details
Phyllostachys violascens (NCBI:txid1903417) Found in stem (BTO:0001300). of strain Phyllostachys violascens cv. Viridisulcata See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
570990 ChemSpider
D01989 KEGG DRUG
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Registry Number Type Source
2508-47-6 CAS Registry Number ChemIDplus