(Q105149339)

English

(3S,3aS,6aR,8S,9aR,9bS)-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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instance of

type of chemical entity

0 references

subclass of

3-methyl-6,9-dimethylidene-8-[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 SMILES

mass

410.19406792 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(3R,3aS,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-8-[(2R,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

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(3S,3aS,6aR,8R,9aR,9bS)-3-methyl-6,9-dimethylidene-8-[(2R,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

1 reference

based on heuristic

inferred from InChI

(3S,3aS,6aR,8S,9aR,9bS)-8-(beta-D-Glucopyranosyloxy)decahydro-3-methyl-6,9-bis(methylene)azuleno[4,5-b]furan-2(3H)-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₁H₃₀O₈

0 references

canonical SMILES

O=C1OC2C3C(=C)C(OC4OC(CO)C(O)C(O)C4O)CC3C(=C)CCC2C1C

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isomeric SMILES

C=C1CC[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

0 references

found in taxon

Crepis mollis

1 reference

stated in

Sesquiterpenoids and phenolics from Crepis mollis

Lactuca indica

1 reference

stated in

Sesquiterpene lactones from Lactuca laciniata

Lactuca serriola

1 reference

stated in

Sesquiterpene lactones from Lactuca laciniata

Identifiers

InChI

InChI=1S/C21H30O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h9,11-19,21-25H,1,3-7H2,2H3/t9-,11-,12-,13-,14+,15-,16+,17-,18+,19-,21-/m0/s1

0 references

InChIKey

LBJIOPYQHNZVLF-MSAUFPGBSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

LBJIOPYQHNZVLF-MSAUFPGBSA-N

(Q105149339)

(3S,3aS,6aR,8S,9aR,9bS)-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

Statements

Identifiers

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