(Q104921792)

English

methyl (1S,4aS,6S,7R,7aS)-6-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-7-methyl-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-carboxylate

chemical compound

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type of chemical entity

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subclass of

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

1 reference

1 reference

556.25197672 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₄₀O₁₂

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canonical SMILES

O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(OC(=O)C(=CCCC(O)(C=C)C)C)C3C

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isomeric SMILES

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

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found in taxon

Picconia excelsa

1 reference

stated in

Iridoid glucosides from Picconia excelsa

Identifiers

InChI

InChI=1S/C27H40O12/c1-6-27(4,34)9-7-8-13(2)23(32)37-17-10-15-16(24(33)35-5)12-36-25(19(15)14(17)3)39-26-22(31)21(30)20(29)18(11-28)38-26/h6,8,12,14-15,17-22,25-26,28-31,34H,1,7,9-11H2,2-5H3/b13-8+/t14-,15+,17-,18+,19+,20+,21-,22+,25-,26-,27+/m0/s1

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InChIKey

AZMKRMKMLKONRC-BNOWPKJYSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

AZMKRMKMLKONRC-BNOWPKJYSA-N

1 reference

(Q104921792)

methyl (1S,4aS,6S,7R,7aS)-6-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-7-methyl-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-carboxylate

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