(Q105325593)

English

[(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2R)-2-ethyl-2-hydroxy-3-oxobutanoate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-ethyl-2-hydroxy-3-oxobutanoate

1 reference

based on heuristic

inferred from SMILES

mass

552.220676592 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₃₆O₁₂

0 references

canonical SMILES

O=C1OC2C(C1=C)C(OC(=O)C(O)(C(=O)C)CC)CC(=C)C3CC(OC4OC(CO)C(O)C(O)C4O)C(=C)C23

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isomeric SMILES

C=C1C[C@@H](OC(=O)[C@@](O)(CC)C(C)=O)[C@H]2C(=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

Smooth hawksbeard

1 reference

stated in

Sesquiterpene lactone glycosides from Crepis capillaris

Crepis mollis

1 reference

stated in

Sesquiterpenoids and phenolics from Crepis mollis

Crepis pyrenaica

1 reference

stated in

Sesquiterpene lactone glycosides from Crepis pyrenaica

Identifiers

InChI

InChI=1S/C27H36O12/c1-6-27(35,13(5)29)26(34)38-16-7-10(2)14-8-15(11(3)18(14)23-19(16)12(4)24(33)39-23)36-25-22(32)21(31)20(30)17(9-28)37-25/h14-23,25,28,30-32,35H,2-4,6-9H2,1,5H3/t14-,15-,16+,17+,18-,19+,20+,21-,22+,23+,25+,27+/m0/s1

0 references

InChIKey

XDAZDQCYXFAYEX-FGOPWJNBSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

XDAZDQCYXFAYEX-FGOPWJNBSA-N

(Q105325593)

[(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2R)-2-ethyl-2-hydroxy-3-oxobutanoate

Statements

Identifiers

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