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CHEBI:96407 - 3-[[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid

ChEBI IDCHEBI:96407
ChEBI Name3-[[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid
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DownloadsMolfile
FormulaC29H38N2O6S
Net Charge0
Average Mass542.698
Monoisotopic Mass542.24506
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(C(=O)O)c2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O
InChIInChI=1S/C29H38N2O6S/c1-20-16-31(21(2)19-32)38(35,36)28-13-12-24(23-9-5-4-6-10-23)15-26(28)37-27(20)18-30(3)17-22-8-7-11-25(14-22)29(33)34/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3,(H,33,34)/t20-,21+,27-/m0/s1
InChIKeyFZGPYLHWXNIREJ-ISCCLHIJSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-[[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:96407) is a benzoic acids (CHEBI:22723)
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