CHEBI:137911 - 4-hydroxy-17β-estradiol 3-O-(β-D-glucuronide)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-hydroxy-17β-estradiol 3-O-(β-D-glucuronide)
ChEBI ID CHEBI:137911
ChEBI ASCII Name 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)
Definition A steroid glucosiduronic acid that is 4-hydroxy-17β-estradiol having a single β-D-glucuronic acid residue attached at position 3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ChemicalBook:CB9258118, ZINC000003875484
Download Molfile XML SDF
Formula C24H32O9
Net Charge 0
Average Mass 464.506
Monoisotopic Mass 464.20463
InChI InChI=1S/C24H32O9/c1-24-9-8-11-10-4-6-15(32-23-20(29)18(27)19(28)21(33-23)22(30)31)17(26)13(10)3-2-12(11)14(24)5-7-16(24)25/h4,6,11-12,14,16,18-21,23,25-29H,2-3,5,7-9H2,1H3,(H,30,31)/t11-,12-,14+,16+,18+,19+,20-,21+,23-,24+/m1/s1
InChIKey HGCOILRQOIIUJW-ICTMVFLBSA-N
SMILES [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C(=C3C([C@]4(CC[C@]5([C@]([C@@]4(CC3)[H])(CC[C@@H]5O)[H])C)[H])=CC2)O)O)O)O)C(=O)O
ChEBI Ontology
Outgoing 4-hydroxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:137911) has functional parent 4-hydroxy-17β-estradiol (CHEBI:62845)
4-hydroxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:137911) is a β-D-glucosiduronic acid (CHEBI:15341)
4-hydroxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:137911) is a 17β-hydroxy steroid (CHEBI:35343)
4-hydroxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:137911) is a 4-hydroxy steroid (CHEBI:62846)
4-hydroxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:137911) is a steroid glucosiduronic acid (CHEBI:26763)
4-hydroxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:137911) is conjugate acid of 4-hydroxy-17β-estradiol 3-O-(β-D-glucuronide)(1−) (CHEBI:136936)
Incoming 4-hydroxy-17β-estradiol 3-O-(β-D-glucuronide)(1−) (CHEBI:136936) is conjugate base of 4-hydroxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:137911)
IUPAC Name
4,17β-dihydroxyestra-1(10),2,4-trien-3-yl β-D-glucopyranosiduronic acid
Synonyms Sources
(17β)-4,17-dihydroxyestra-1(10),2,4-trien-3-yl β-D-glucopyranosiduronic acid IUPAC
4-hydroxy-17β-estradiol 3-(β-D-glucuronide) ChEBI
4-hydroxy-17β-estradiol 3-β-glucuronide ChEBI
4-hydroxy-17β-estradiol 3-glucuronide ChEBI
4-hydroxyestradiol 3-glucuronide ChEBI
4-OHE2 3G ChEBI
Registry Number Type Source
24400664 Reaxys Registry Number Reaxys
Citation Type Source
15472229 PubMed citation Europe PMC
Last Modified
17 July 2017