CHEBI:15822 - 17α-estradiol 3-glucosiduronic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 17α-estradiol 3-glucosiduronic acid
ChEBI ID CHEBI:15822
ChEBI ASCII Name 17alpha-estradiol 3-glucosiduronic acid
Definition A steroid glucosiduronic acid that is 17α-estradiol having a single β-D-glucuronic acid residue attached at position 3.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:4863, CHEBI:14218, CHEBI:23962
Supplier Information
Download Molfile XML SDF
Formula C24H32O8
Net Charge 0
Average Mass 448.50610
Monoisotopic Mass 448.20972
InChI InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1
InChIKey MUOHJTRCBBDUOW-FNUZHIFDSA-N
SMILES [H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21
ChEBI Ontology
Outgoing 17α-estradiol 3-glucosiduronic acid (CHEBI:15822) has functional parent 17α-estradiol (CHEBI:17160)
17α-estradiol 3-glucosiduronic acid (CHEBI:15822) is a steroid glucosiduronic acid (CHEBI:26763)
17α-estradiol 3-glucosiduronic acid (CHEBI:15822) is conjugate acid of 17α-estradiol 3-glucosiduronate (CHEBI:57529)
Incoming 17α-estradiol 3-glucosiduronate (CHEBI:57529) is conjugate base of 17α-estradiol 3-glucosiduronic acid (CHEBI:15822)
IUPAC Name
17α-hydroxyestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acid
Synonyms Sources
17α-estradiol 3-glucuronide ChEBI
Estradiol-17alpha 3-D-glucuronoside KEGG COMPOUND
Manual Xref Database
C04300 KEGG COMPOUND
View more database links
Last Modified
10 July 2017