(Q105305378)

English

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

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

Methyl 1-[3,4-dihydroxy-5-(3-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

510.1737264 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₄H₃₀O₁₂

0 references

canonical SMILES

O=C(OC)C1=COC(OC2OC(CO)C(OC(=O)C=3C=CC=C(O)C3)C(O)C2O)C4C1CC(O)C4C

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isomeric SMILES

COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)c3cccc(O)c3)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C

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found in taxon

Gentiana verna

1 reference

stated in

Iridoids from Gentiana verna

Identifiers

InChI

InChI=1S/C24H30O12/c1-10-15(27)7-13-14(22(31)32-2)9-33-23(17(10)13)36-24-19(29)18(28)20(16(8-25)34-24)35-21(30)11-4-3-5-12(26)6-11/h3-6,9-10,13,15-20,23-29H,7-8H2,1-2H3/t10-,13+,15-,16+,17+,18+,19+,20+,23-,24-/m0/s1

0 references

InChIKey

WHKMGTMLDBTICD-HNYWUSPDSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WHKMGTMLDBTICD-HNYWUSPDSA-N

(Q105305378)

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

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