(Q105220614)

English

(2R,3R,4S,5S,6R)-2-[[(1S,4aS,5S,6R,7R,7aS)-6-chloro-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methoxy]-6-(hydroxymethyl)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-[[6-Chloro-5,7-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

1 reference

based on heuristic

inferred from SMILES

mass

560.150798036 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₁H₃₃ClO₁₅

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canonical SMILES

ClC1C(O)C2C(=COC(OC3OC(CO)C(O)C(O)C3O)C2C1O)COC4OC(CO)C(O)C(O)C4O

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isomeric SMILES

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

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found in taxon

Mentzelia cordifolia

1 reference

stated in

Iridoids from Mentzelia cordifolia

Mentzelia scabra

1 reference

stated in

Iridoids from Mentzelia cordifolia

Identifiers

InChI

InChI=1S/C21H33ClO15/c22-10-13(27)8-5(4-34-20-17(31)15(29)11(25)6(1-23)35-20)3-33-19(9(8)14(10)28)37-21-18(32)16(30)12(26)7(2-24)36-21/h3,6-21,23-32H,1-2,4H2/t6-,7-,8-,9+,10-,11-,12-,13+,14-,15+,16+,17-,18-,19+,20-,21+/m1/s1

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InChIKey

QGSCUOPPEWRGHL-MPFSJALYSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105220614)

(2R,3R,4S,5S,6R)-2-[[(1S,4aS,5S,6R,7R,7aS)-6-chloro-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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Identifiers

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