(Q82940706)

English

Calcium N-[1-(4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl)-2-({5-carboxy-5-[(oxidomethylidene)amino]pentyl}imino)-2-hydroxyethyl]-2-phenylethanimidate

group of stereoisomers with the chemical formula C₂₃H₃₀CaN₄O₇S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

546.14611128 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₃H₃₀CaN₄O₇S

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based on heuristic

inferred from SMILES

canonical SMILES

CC1(C)SC(C(N=C([O-])Cc2ccccc2)C(O)=NCCCCC(N=C[O-])C(=O)O)NC1C(=O)O.[Ca+2]

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC1(C)SC([C@H](N=C([O-])Cc2ccccc2)C(O)=NCCCC[C@H](N=C[O-])C(=O)O)NC1C(=O)O.[Ca+2]

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C23H32N4O7S.Ca/c1-23(2)18(22(33)34)27-20(35-23)17(26-16(29)12-14-8-4-3-5-9-14)19(30)24-11-7-6-10-15(21(31)32)25-13-28;/h3-5,8-9,13,15,17-18,20,27H,6-7,10-12H2,1-2H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)(H,33,34);/q;+2/p-2/t15-,17+,18?,20?;/m0./s1

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InChIKey

OGEITEPYBFJQMK-FJTAZTEFSA-L

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DSSTOX compound identifier

DTXCID301387676

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(Q82940706)

Calcium N-[1-(4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl)-2-({5-carboxy-5-[(oxidomethylidene)amino]pentyl}imino)-2-hydroxyethyl]-2-phenylethanimidate

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