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Sorafenib beta-D-Glucuronide

Properties

Image

Occurences in reactions

MNX_ID

MNXM161242

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

formula

C₂₇H₂₄ClF₃N₄O₉

charge

mass

640.11839

reference

chebi:169915

InChIKey

HALZWBPBJOJUOZ-QMDPOKHVSA-N

InChI

InChI=1S/C27H24ClF3N4O9/c1-32-23(39)18-11-15(8-9-33-18)43-14-5-2-12(3-6-14)34-26(42)35(13-4-7-17(28)16(10-13)27(29,30)31)24-21(38)19(36)20(37)22(44-24)25(40)41/h2-11,19-22,24,36-38H,1H3,(H,32,39)(H,34,42)(H,40,41)/t19-,20-,21+,22-,24+/m0/s1

SMILES

CNC(=O)c1cc(Oc2ccc(NC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)ccn1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:169915 chebi:169915	Sorafenib beta-D-Glucuronide (2S,3S,4S,5R,6R)-6-[4-chloro-N-[[4-[2-(methylcarbamoyl)pyridin-4-yl]oxyphenyl]carbamoyl]-3-(triluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
hmdb:HMDB0060872	Sorafenib beta-D-Glucuronide (2S,3S,4S,5R,6R)-6-{1-[4-chloro-3-(trifluoromethyl)phenyl][(4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl)carbamoyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid Sorafenib b-D-glucuronide Sorafenib beta-D-glucuronide
hmdb:HMDB60872	secondary/obsolete/fantasy identifier