(Q104970994)

English

[(Z)-[2-(1-acetylindol-3-yl)-1-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid

chemical compound

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Statements

type of chemical entity

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490.071586904 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₁₈H₂₂N₂O₁₀S₂

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canonical SMILES

O=C(N1C=C(C=2C=CC=CC21)CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)C

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isomeric SMILES

CC(=O)n1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2ccccc21

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Tovaria pendula

1 reference

1-acetyl-S-indolylmethylglucosinolate in Seedlings of Tovaria pendula Ruiz et Pav.

Identifiers

InChI=1S/C18H22N2O10S2/c1-9(22)20-7-10(11-4-2-3-5-12(11)20)6-14(19-30-32(26,27)28)31-18-17(25)16(24)15(23)13(8-21)29-18/h2-5,7,13,15-18,21,23-25H,6,8H2,1H3,(H,26,27,28)/b19-14-/t13-,15-,16+,17+,18+/m1/s1

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CVTSZCFPPCGEKZ-YAFJKBLCSA-N

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