(Q104934901)

English

methyl (1S,4aS,5S,6R,7R,7aR)-5,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-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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mass

566.199941148 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₇H₃₄O₁₃

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canonical SMILES

O=C(OCC1OC(OC2OC=C(C(=O)OC)C3C(O)C(O)C(C)C23)C(O)C(O)C1O)C=CC4=CC=C(OC)C=C4

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isomeric SMILES

COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(OC)cc3)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@@H]1[C@H](O)[C@H](O)[C@@H]2C

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found in taxon

Nyctanthes arbor-tristis

1 reference

stated in

Iridoid glucosides from Nyctanthes arbor-tristis☆

Identifiers

InChI

InChI=1S/C27H34O13/c1-12-18-19(22(31)20(12)29)15(25(34)36-3)10-38-26(18)40-27-24(33)23(32)21(30)16(39-27)11-37-17(28)9-6-13-4-7-14(35-2)8-5-13/h4-10,12,16,18-24,26-27,29-33H,11H2,1-3H3/b9-6+/t12-,16-,18-,19-,20-,21-,22+,23+,24+,26+,27+/m1/s1

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InChIKey

BFVPQNASGKMXJQ-MGEQEPTCSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BFVPQNASGKMXJQ-MGEQEPTCSA-N

(Q104934901)

methyl (1S,4aS,5S,6R,7R,7aR)-5,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Statements

Identifiers

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