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ecabet

PropertiesImage
MNX_IDMNXM104773 Image of MNXM104773
referencechebi:135593
formulaC20H28O5S
global charge0
mol weight380.506
InChIKeyIWCWQNVIUXZOMJ-MISYRCLQSA-N
InChIInChI=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
SMILESCC(C)C1=CC2=C(C=C1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM104773
SMILES (mnx)[CH3:1][CH:12]([CH3:2])[C:14]1=[C:16]([S:26]([OH:23])(=[O:24])=[O:25])[CH:11]=[C:15]2[C:13](=[CH:10]1)[CH2:6][CH2:7][C@@H:17]1[C@:19]2([CH3:3])[CH2:8][CH2:5][CH2:9][C@@:20]1([CH3:4])[C:18](=[O:21])[OH:22]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:135593
chebi:135593
IWCWQNVIUXZOMJ-MISYRCLQSA-N 		ecabet
TA-2711
ecabet sodium

kegg.drug:D07885
keggD:D07885
IWCWQNVIUXZOMJ-MISYRCLQSA-N 		Ecabet (INN)
hmdb:HMDB0015613
IWCWQNVIUXZOMJ-MISYRCLQSA-N 		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