(Q105268478)

English

(3S,3aS,6E,9S,10E,11aR)-3,10-dimethyl-2-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde

chemical compound

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instance of

type of chemical entity

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subclass of

3,10-dimethyl-2-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde

1 reference

based on heuristic

inferred from SMILES

mass

426.18898254 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

20β,21-dihydroxypregn-4,6-dien-3-one

2 references

based on heuristic

inferred from InChIKey

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

(3S,3aS,6E,9R,10E,11aS)-3,10-dimethyl-2-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₁H₃₀O₉

0 references

canonical SMILES

O=CC1=CCC(OC2OC(CO)C(O)C(O)C2O)C(=CC3OC(=O)C(C)C3CC1)C

0 references

isomeric SMILES

C/C1=C\[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(C=O)=C\C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

0 references

found in taxon

lettuce

2 references

stated in

Sesquiterpene lactones from Lactuca sativa

stated in

Sesquiterpene lactones from Lactuca laciniata

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/C21H30O9/c1-10-7-15-13(11(2)20(27)28-15)5-3-12(8-22)4-6-14(10)29-21-19(26)18(25)17(24)16(9-23)30-21/h4,7-8,11,13-19,21,23-26H,3,5-6,9H2,1-2H3/b10-7+,12-4+/t11-,13-,14-,15-,16+,17+,18-,19+,21+/m0/s1

0 references

InChIKey

TZXUUTQEICXCOH-XWHBQGKBSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105268478)

(3S,3aS,6E,9S,10E,11aR)-3,10-dimethyl-2-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde

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