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Ketoprofen glucuronide

Properties

Image

Occurences in reactions

MNX_ID

MNXM738579

	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

formula

C₂₂H₂₂O₉

charge

mass

430.12638

reference

chebi:165194

InChIKey

PBTXSZZKPHBHMA-LYFYOZKASA-N

InChI

InChI=1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)/t11?,16-,17-,18+,19-,22-/m0/s1

SMILES

CC(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(C(=O)c2ccccc2)c1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:165194 chebi:165194	Ketoprofen glucuronide (2S,3S,4S,5R,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
sabiork.compound:24676 sabiorkM:24676	Ketoprofen glucuronide
hmdb:HMDB0010334	Ketoprofen glucuronide (2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate (2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 1-(3-Benzoyl-alpha-methylbenzeneacetate) beta-D-glucopyranuronic acid 1-(3-Benzoyl-alpha-methylbenzeneacetate) beta-delta-glucopyranuronic acid DL-Ketoprofen glucuronide ketoprofen glucuronide
hmdb:HMDB10334	secondary/obsolete/fantasy identifier