(Q105298292)

English

[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate

chemical compound

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subclass of

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

582.194855768 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₇H₃₄O₁₄

0 references

canonical SMILES

O=C(OC1CC2(OCC1C)OC3CC(C(=O)OC4OC(CO)C(O)C(O)C4O)CC(O)C3(O)C2=O)C=5C=CC=CC5

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isomeric SMILES

C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)c1ccccc1)O[C@@H]1C[C@@H](C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H](O)[C@]1(O)C2=O

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found in taxon

Phyllanthus emblica

1 reference

stated in

Novel norsesquiterpenoids from the roots of Phyllanthus emblica

Identifiers

InChI

InChI=1S/C27H34O14/c1-12-11-37-26(9-15(12)38-22(33)13-5-3-2-4-6-13)25(35)27(36)17(29)7-14(8-18(27)41-26)23(34)40-24-21(32)20(31)19(30)16(10-28)39-24/h2-6,12,14-21,24,28-32,36H,7-11H2,1H3/t12-,14+,15+,16-,17+,18-,19-,20+,21-,24+,26+,27-/m1/s1

0 references

InChIKey

VWVDXHBJGQKCJA-PAMCWREESA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

VWVDXHBJGQKCJA-PAMCWREESA-N

1 reference

(Q105298292)

[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate

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