(Q82883569)

English

Acetic acid--2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-N-[2-(ethyl{1-hydroxy-1-[(1-hydroxyethylidene)hydrazinylidene]-3-phenylpropan-2-yl}amino)-2-oxoethyl]-4-(methanesulfinyl)butani midic acid (1/1)

group of stereoisomers with the chemical formula C₃₁H₄₄N₆O₉S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

676.289047988 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₄N₆O₉S

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based on heuristic

inferred from SMILES

canonical SMILES

CC(=O)O.CCN(C(=O)CN=C(O)C(CCS(C)=O)N=C(O)C(N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(O)=NN=C(C)O

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isomeric SMILES

CC(=O)O.CCN(C(=O)CN=C(O)[C@@H](CCS(C)=O)N=C(O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(O)=NN=C(C)O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C29H40N6O7S.C2H4O2/c1-4-35(25(29(41)34-33-19(2)36)17-20-8-6-5-7-9-20)26(38)18-31-28(40)24(14-15-43(3)42)32-27(39)23(30)16-21-10-12-22(37)13-11-21;1-2(3)4/h5-13,23-25,37H,4,14-18,30H2,1-3H3,(H,31,40)(H,32,39)(H,33,36)(H,34,41);1H3,(H,3,4)/t23-,24+,25-,43?;/m0./s1

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InChIKey

NOOIAQHTLKMMAW-VQCKKKRLSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID401342063

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(Q82883569)

Acetic acid--2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-N-[2-(ethyl{1-hydroxy-1-[(1-hydroxyethylidene)hydrazinylidene]-3-phenylpropan-2-yl}amino)-2-oxoethyl]-4-(methanesulfinyl)butani midic acid (1/1)

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Identifiers

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