(Q74417832)

English

2-hydroxyestrone 3-O-(beta-D-glucuronide)(1-)

anion

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Statements

type of chemical entity

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monocarboxylic acid anion

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461.18170608790984 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₄H₂₉O₉⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC12CCC3c4cc(O)c(OC5OC(C(=O)[O-])C(O)C(O)C5O)cc4CCC3C1CCC2=O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O

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Identifiers

InChI=1S/C24H30O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-16(15(25)9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,18-21,23,25,27-29H,2-7H2,1H3,(H,30,31)/p-1/t11-,12+,14-,18-,19-,20+,21-,23+,24-/m0/s1

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OSGKEDCKMGOZOQ-FKYASPJISA-M

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ChEBI release 2019-11-01

ChEBI release 2020-09-01

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matched by identifier from

OSGKEDCKMGOZOQ-FKYASPJISA-M

mapping relation type

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matched by identifier from

International Chemical Identifier

InChI=1S/C24H30O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-16(15(25)9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,18-21,23,25,27-29H,2-7H2,1H3,(H,30,31)/p-1/t11-,12+,14-,18-,19-,20+,21-,23+,24-/m0/s1

UniChem compound ID

1 reference

1 reference

matched by identifier from

OSGKEDCKMGOZOQ-FKYASPJISA-M

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