(Q105326199)

English

[(1R,4aS,5R,7R,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

4a,5-dihydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,6H,7aH-cyclopenta[c]pyran-7-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

1 reference

1 reference

540.184291084 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

8-O-Feruloylharpagide

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1S,4aR,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₅H₃₂O₁₃

0 references

canonical SMILES

O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC4=CC=C(O)C(OC)=C4

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isomeric SMILES

COc1cc(/C=C/C(=O)O[C@]2(C)C[C@@H](O)[C@]3(O)C=CO[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]32)ccc1O

0 references

found in taxon

Scrophularia ningpoensis

1 reference

stated in

Iridoid glycosides from Scrophularia ningpoensis

Identifiers

InChI

InChI=1S/C25H32O13/c1-24(38-17(29)6-4-12-3-5-13(27)14(9-12)34-2)10-16(28)25(33)7-8-35-23(21(24)25)37-22-20(32)19(31)18(30)15(11-26)36-22/h3-9,15-16,18-23,26-28,30-33H,10-11H2,1-2H3/b6-4+/t15-,16+,18-,19+,20-,21+,22+,23+,24+,25+/m0/s1

0 references

InChIKey

XEAHABRMMIVTAK-VJSNCKFISA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

XEAHABRMMIVTAK-VJSNCKFISA-N

(Q105326199)

[(1R,4aS,5R,7R,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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