CHEBI:230825 - 2-Methoxyestriol

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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 2-Methoxyestriol
ChEBI ID CHEBI:230825
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information eMolecules:28205206
Download Molfile XML SDF
Formula C19H26O4
Net Charge 0
Average Mass 318.413
Monoisotopic Mass 318.18311
InChI InChI=1S/C19H26O4/c1-19-6-5-11-12(14(19)9-16(21)18(19)22)4-3-10-7-15(20)17(23-2)8-13(10)11/h7-8,11-12,14,16,18,20-22H,3-6,9H2,1-2H3/t11-,12+,14-,16+,18-,19-/m0/s1
InChIKey PEXPJFWTSZLEAQ-YSYMNNNUSA-N
SMILES O[C@@H]1[C@@]2([C@H]([C@H]3[C@H](CC2)C=4C(CC3)=CC(O)=C(OC)C4)C[C@H]1O)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 2-Methoxyestriol (CHEBI:230825) is a 3-hydroxy steroid (CHEBI:36834)
IUPAC Name
(8R,9S,13S,14S,16R,17R)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
Manual Xref Database
92169 ChemSpider
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