(Q105163738)

English

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

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

iridoid

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mass

408.163161716 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₁₇H₂₈O₁₁

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canonical SMILES

O=C(OC1(C)CC(O)C2(O)CCOC(OC3OC(CO)C(O)C(O)C3O)C21)C

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isomeric SMILES

CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)CCO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12

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found in taxon

Ajuga reptans

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stated in

Four new iridoid glucosides from Ajuga reptans

Identifiers

InChI

InChI=1S/C17H28O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h8-15,18,20-24H,3-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1

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InChIKey

MHCXWIWUQQOZHP-XBDCZORHSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

MHCXWIWUQQOZHP-XBDCZORHSA-N

1 reference

(Q105163738)

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

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