3-[[[(4R,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-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:96540)

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CHEBI:96540 - 3-[[[(4R,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-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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ChEBI ID	CHEBI:96540
ChEBI Name	3-[[[(4R,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-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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Downloads	Molfile

Formula	C31H40N2O6S
Net Charge	0
Average Mass	568.736
Monoisotopic Mass	568.26071
SMILES	C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)Cc1cccc(C(=O)O)c1
InChI	InChI=1S/C31H40N2O6S/c1-22-18-33(23(2)21-34)40(37,38)30-15-14-25(11-6-10-24-8-4-5-9-24)17-28(30)39-29(22)20-32(3)19-26-12-7-13-27(16-26)31(35)36/h7,12-17,22-24,29,34H,4-5,8-10,18-21H2,1-3H3,(H,35,36)/t22-,23+,29+/m1/s1
InChIKey	DKZVPIDPIJUHTD-AFKLWXAFSA-N

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	3-[[[(4R,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-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:96540) is a benzoic acids (CHEBI:22723)

Manual Xrefs	Databases
LSM-7919	LINCS