(Q81987232)

English

Methylmalonyl coenzyme A tetralithium salt

group of stereoisomers with the chemical formula C₂₅H₃₈Li₄N₇O₂₀P₃S

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Statements

group of stereoisomers

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chemical compound

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909.1745357060003 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₅H₃₈Li₄N₇O₂₀P₃S

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based on heuristic

inferred from SMILES

canonical SMILES

CC(C(=O)[O-])C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])O.O.[Li+].[Li+].[Li+].[Li+]

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC(C(=O)[O-])C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O.O.[Li+].[Li+].[Li+].[Li+]

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based on heuristic

inferred from InChI

Identifiers

InChI=1S/C25H40N7O19P3S.4Li.H2O/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32;;;;;/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42);;;;;1H2/q;4*+1;/p-4/t12?,13-,16-,17-,18+,22-;;;;;/m1...../s1

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ANDKBBZIPFWODN-WLVKLPLXSA-J

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CAS Registry Number

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26 December 2021

UniChem compound ID

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DSSTox substance ID

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DSSTOX compound identifier

DTXCID901022707

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