(Q105134493)

English

(3S,3aR,4S,6E,9R,10E,11aR)-4-hydroxy-3,6,10-trimethyl-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-2-one

chemical compound

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instance of

type of chemical entity

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subclass of

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

1 reference

based on heuristic

inferred from SMILES

(3R,3aR,4S,11aR)-4-hydroxy-3,6,10-trimethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

1 reference

based on heuristic

inferred from SMILES

mass

428.204632604 dalton

1 reference

1 reference

inferred from InChIKey

(3R,3aR,4S,6Z,9S,10E,11aS)-4-hydroxy-3,6,10-trimethyl-9-[(2S,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-2-one

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(3S,3aR,4S,6E,9R,10E,11aR)-4-hydroxy-3,6,10-trimethyl-9-[(2S,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-2-one

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₁H₃₂O₉

0 references

canonical SMILES

O=C1OC2C=C(C)C(OC3OC(CO)C(O)C(O)C3O)CC=C(C)CC(O)C2C1C

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isomeric SMILES

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

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found in taxon

Cichorium endivia

1 reference

stated in

Sesquiterpenes from the roots of Cichorium endivia

Picris rhagadioloides

1 reference

stated in

The first guaian-12-oic acid glucopyranosyl ester and other constituents from Picris rhagadioloides (L.) Desf. (Asteraceae).

Taraxacum platycarpum

1 reference

stated in

Constituents from the roots of Taraxacum platycarpum and their effect on proliferation of human skin fibroblasts

Identifiers

InChI

InChI=1S/C21H32O9/c1-9-4-5-13(29-21-19(26)18(25)17(24)15(8-22)30-21)10(2)7-14-16(12(23)6-9)11(3)20(27)28-14/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4+,10-7+/t11-,12-,13+,14+,15+,16+,17+,18-,19+,21+/m0/s1

0 references

InChIKey

JSOWYWSOJSNXRV-JAQDGVEHSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JSOWYWSOJSNXRV-JAQDGVEHSA-N

(Q105134493)

(3S,3aR,4S,6E,9R,10E,11aR)-4-hydroxy-3,6,10-trimethyl-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-2-one

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