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ecabet

Properties

Image

Occurences in reactions

MNX_ID

MNXM104773

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

formula

C₂₀H₂₈O₅S

charge

mass

380.16574

reference

chebi:135593

InChIKey

IWCWQNVIUXZOMJ-MISYRCLQSA-N

InChI

InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1

SMILES

CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:135593 chebi:135593	ecabet TA-2711 ecabet sodium
kegg.drug:D07885 keggD:D07885	Ecabet (INN)
hmdb:HMDB0015613	Ecabet (1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-6-sulfo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfO-1-phenanthrenecarboxylic acid 6-sodium salt 12-Sulfodehydroabietic acid Ecabet sodium ecabet
hmdb:HMDB15613 keggD:M_D07885	secondary/obsolete/fantasy identifier