(Q105167376)

English

(1S,4aR,7R,7aR)-7-hydroxy-4-methoxycarbonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-7-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

7-hydroxy-4-methoxycarbonyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-7-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

418.111126144 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,4aR,7R,7aS)-7-hydroxy-4-methoxycarbonyl-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-7-carboxylic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₁₇H₂₂O₁₂

0 references

canonical SMILES

O=C(O)C1(O)C=CC2C(=COC(OC3OC(CO)C(O)C(O)C3O)C21)C(=O)OC

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isomeric SMILES

COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]1C=C[C@]2(O)C(=O)O

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found in taxon

Galium mollugo

1 reference

stated in

Mollugoside, an iridoid glucoside from Galium mollugo

Identifiers

InChI

InChI=1S/C17H22O12/c1-26-13(22)7-5-27-14(9-6(7)2-3-17(9,25)16(23)24)29-15-12(21)11(20)10(19)8(4-18)28-15/h2-3,5-6,8-12,14-15,18-21,25H,4H2,1H3,(H,23,24)/t6-,8+,9-,10+,11-,12+,14-,15-,17+/m0/s1

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InChIKey

MLZKYGRNLPVMHX-XQBITAECSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

MLZKYGRNLPVMHX-XQBITAECSA-N

(Q105167376)

(1S,4aR,7R,7aR)-7-hydroxy-4-methoxycarbonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-7-carboxylic acid

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Identifiers

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