(Q104960969)

English

(2S,3S,4R,5R,6R)-6-({22-[(3E,5R)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

6-({22-[5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

6-({22-[(3E)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

847.456549748 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(2S,3R,4R,5R,6R)-6-({22-[(3E,5R)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₁H₆₉NO₁₇

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canonical SMILES

O=C(O)CC1C(=O)C(C(=O)N1C)=C(O)CCCCCCCCCCCCCCCCCCCCCOC2OC(C(=O)O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O

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isomeric SMILES

CN1C(=O)/C(=C(/O)CCCCCCCCCCCCCCCCCCCCCO[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C(=O)[C@H]1CC(=O)O

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found in taxon

Penares sollasi

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stated in

Ancorinosides B–D, inhibitors of membrane type 1 matrix metalloproteinase (MT1-MMP), from the marine sponge Penares sollasi Thiele

Identifiers

InChI

InChI=1S/C41H69NO17/c1-42-25(23-28(45)46)30(47)29(38(42)53)26(44)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-56-40-35(52)33(50)36(37(59-40)39(54)55)58-41-34(51)32(49)31(48)27(24-43)57-41/h25,27,31-37,40-41,43-44,48-52H,2-24H2,1H3,(H,45,46)(H,54,55)/b29-26+/t25-,27-,31+,32+,33-,34-,35-,36+,37+,40-,41+/m1/s1

(Q104960969)

(2S,3S,4R,5R,6R)-6-({22-[(3E,5R)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

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