(Q104995092)

English

(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

2-Methyl-6-[[3,4,5-trihydroxy-6-[4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

1 reference

based on heuristic

inferred from SMILES

mass

552.278191468 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₅H₄₄O₁₃

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canonical SMILES

OC1CC(O)(C)C(O)(C=CC(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C)C(C)(C)C1

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isomeric SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H](C)/C=C/[C@]3(O)C(C)(C)C[C@H](O)C[C@]3(C)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

0 references

found in taxon

Amaranthus caudatus

1 reference

stated in

Studies on the Constituents ofAmaranthus caudatusLeaves: Isolation and Structure Elucidation of New Triterpenoid Saponins and Ionol-Derived Glycosides

Identifiers

InChI

InChI=1S/C25H44O13/c1-11(6-7-25(34)23(3,4)8-13(26)9-24(25,5)33)36-22-20(32)18(30)16(28)14(38-22)10-35-21-19(31)17(29)15(27)12(2)37-21/h6-7,11-22,26-34H,8-10H2,1-5H3/b7-6+/t11-,12+,13+,14-,15+,16-,17-,18+,19-,20-,21-,22-,24+,25+/m1/s1

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InChIKey

FGWBZEUKIFDRDD-DMTJQRHMSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

FGWBZEUKIFDRDD-DMTJQRHMSA-N

(Q104995092)

(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

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Identifiers

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