CHEBI:137965 - 4-methoxyestrone 3-O-(β-D-glucuronide)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-methoxyestrone 3-O-(β-D-glucuronide)
ChEBI ID CHEBI:137965
ChEBI ASCII Name 4-methoxyestrone 3-O-(beta-D-glucuronide)
Definition A steroid glucosiduronic acid that is 2-methoxyestrone having a β-D-glucuronic acid residue attached at position 3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C25H32O9
Net Charge 0
Average Mass 476.517
Monoisotopic Mass 476.20463
InChI InChI=1S/C25H32O9/c1-25-10-9-12-11-5-7-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)21(32-2)14(11)4-3-13(12)15(25)6-8-17(25)26/h5,7,12-13,15,18-20,22,24,27-29H,3-4,6,8-10H2,1-2H3,(H,30,31)/t12-,13-,15+,18+,19+,20-,22+,24-,25+/m1/s1
InChIKey ULHTYWWLVUWDHV-RQKNUILLSA-N
SMILES C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
ChEBI Ontology
Outgoing 4-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:137965) has functional parent 4-methoxyestrone (CHEBI:136972)
4-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:137965) is a β-D-glucosiduronic acid (CHEBI:15341)
4-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:137965) is a 17-oxo steroid (CHEBI:19168)
4-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:137965) is a aromatic ether (CHEBI:35618)
4-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:137965) is a steroid glucosiduronic acid (CHEBI:26763)
4-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:137965) is conjugate acid of 4-methoxyestrone 3-O-(β-D-glucuronide)(1−) (CHEBI:136973)
Incoming 4-methoxyestrone 3-O-(β-D-glucuronide)(1−) (CHEBI:136973) is conjugate base of 4-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:137965)
IUPAC Name
4-methoxy-17-oxoestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acid
Synonyms Sources
2-methoxyestrone 3-O-glucuronide ChEBI
4-MeOE1 3G ChEBI
4-methoxyestrone 3-β-D-glucuronide ChEBI
4-methoxyestrone 3-β-glucuronide ChEBI
4-methoxyestrone 3-glucuronide ChEBI
4-methoxyestrone 3-O-(β-D-glucuronic acid) ChEBI
4-methoxyestrone 3-O-glucuronide ChEBI
Registry Number Type Source
24400662 Reaxys Registry Number Reaxys
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Last Modified
20 July 2017