(Q105186091)

English

[(E)-[2-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid; sinapoylcholine

group of stereoisomers with the chemical formula C₃₀H₄₃N₂O₁₅S₂⁺

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instance of

group of stereoisomers

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subclass of

organic cation

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mass

735.20993709609 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₀H₄₃N₂O₁₅S₂⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

O=C(OCC[N+](C)(C)C)C=CC1=CC(OC)=C(O)C(OC)=C1.O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC2=CC=C(O)C=C2

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isomeric SMILES

COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O.O=S(=O)(O)O/N=C(\Cc1ccc(O)cc1)SC1OC(CO)C(O)C(O)C1O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C16H23NO5.C14H19NO10S2/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h6-7,10-11H,8-9H2,1-5H3;1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p+1/b;15-10+

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InChIKey

NUXXPTJGCLKPIG-ACSNZVGGSA-O

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2 references

26 December 2021

matched by identifier from

InChIKey

NUXXPTJGCLKPIG-ACSNZVGGSA-O

1 reference

(Q105186091)

[(E)-[2-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid; sinapoylcholine

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Identifiers

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