(Q105008773)

English

(3S,3aS,5R,6aR,8S,9aR,9bS)-5-hydroxy-3-methyl-6,9-dimethylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

5-hydroxy-3-methyl-6,9-dimethylidene-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-3H-azuleno[4,5-b]furan-2-one

1 reference

based on heuristic

inferred from SMILES

mass

426.18898254 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(3S)-8alpha-(beta-D-Allopyranosyloxy)-3abeta,4,5,6,6abeta,7,8,9,9abeta,9balpha-decahydro-5beta-hydroxy-3beta-methyl-6,9-bismethyleneazuleno[4,5-b]furan-2(3H)-one

2 references

based on heuristic

inferred from InChIKey

1 reference

(3S,3aS,5R,6aR,8S,9aR,9bS)-5-hydroxy-3-methyl-6,9-dimethylidene-8-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₁H₃₀O₉

0 references

canonical SMILES

O=C1OC2C3C(=C)C(OC4OC(CO)C(O)C(O)C4O)CC3C(=C)C(O)CC2C1C

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isomeric SMILES

C=C1[C@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12

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found in taxon

Crepis mollis

1 reference

stated in

Sesquiterpenoids and phenolics from Crepis mollis

Picris hieracioides

1 reference

stated in

Sesquiterpene lactones from Picris hieracioides L. var. japonica Regel. I.

Identifiers

InChI

InChI=1S/C21H30O9/c1-7-10-5-13(28-21-18(26)17(25)16(24)14(6-22)29-21)9(3)15(10)19-11(4-12(7)23)8(2)20(27)30-19/h8,10-19,21-26H,1,3-6H2,2H3/t8-,10-,11-,12+,13-,14+,15-,16+,17-,18+,19-,21-/m0/s1

0 references

InChIKey

GHVUDSYPMZZROW-VBUIPILLSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

GHVUDSYPMZZROW-VBUIPILLSA-N

(Q105008773)

(3S,3aS,5R,6aR,8S,9aR,9bS)-5-hydroxy-3-methyl-6,9-dimethylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

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Identifiers

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