CHEBI:175588 - 17-alpha-Estradiol-3-glucuronide

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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 17-alpha-Estradiol-3-glucuronide
ChEBI ID CHEBI:175588
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H32O8
Net Charge 0
Average Mass 448.512
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-/m0/s1
InChIKey MUOHJTRCBBDUOW-RNFKDHMMSA-N
SMILES O[C@@H]1[C@@]2(C(C3C(CC2)C4=C(CC3)C=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C4)CC1)C
ChEBI Ontology
Outgoing 17-alpha-Estradiol-3-glucuronide (CHEBI:175588) is a steroid glucosiduronic acid (CHEBI:26763)
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Manual Xrefs Databases
60018 ChemSpider
HMDB0010322 HMDB
LMST05010057 LIPID MAPS
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