(Q105036347)

English

methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-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

0 references

subclass of

iridoid

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secoiridoid monoterpenoid

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mass

584.210505832 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

methyl (1R,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₇H₃₆O₁₄

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canonical SMILES

O=CCC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)OC3CC4C(=COC(O)C4C3C)C(=O)OC

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isomeric SMILES

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

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found in taxon

Dipsacus fullonum

1 reference

stated in

Novel bis-iridoid glucosides from Dipsacus sylvestris

Dipsacus sylvestris

1 reference

stated in

Novel bis-iridoid glucosides from Dipsacus sylvestris

Identifiers

InChI

InChI=1S/C27H36O14/c1-4-12-13(5-6-28)15(10-38-26(12)41-27-22(32)21(31)20(30)18(8-29)40-27)24(34)39-17-7-14-16(23(33)36-3)9-37-25(35)19(14)11(17)2/h4,6,9-14,17-22,25-27,29-32,35H,1,5,7-8H2,2-3H3/t11-,12-,13-,14+,17-,18-,19-,20+,21-,22-,25+,26-,27-/m0/s1

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InChIKey

IAXYZHODIUFGKB-QFVDPHNQSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

IAXYZHODIUFGKB-QFVDPHNQSA-N

(Q105036347)

methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Statements

Identifiers

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