(Q105122625)

English

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,8aS)-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

452.204632604 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₃H₃₂O₉

0 references

canonical SMILES

O=C1OCC(=C1)CCC2CCCC3C(=CCCC32)C(=O)OC4OC(CO)C(O)C(O)C4O

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isomeric SMILES

O=C1C=C(CC[C@H]2CCC[C@@H]3C(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CCC[C@@H]32)CO1

0 references

found in taxon

Chaiturus marrubiastrum

1 reference

stated in

Über Marrubiasid und Marrubialacton, zwei Diterpenderivate mit umgelagertem Labdangerüst ausLeonurus marrubiastrum L.

Identifiers

InChI

InChI=1S/C23H32O9/c24-10-17-19(26)20(27)21(28)23(31-17)32-22(29)16-6-2-4-14-13(3-1-5-15(14)16)8-7-12-9-18(25)30-11-12/h6,9,13-15,17,19-21,23-24,26-28H,1-5,7-8,10-11H2/t13-,14-,15+,17-,19-,20+,21-,23+/m1/s1

0 references

InChIKey

IYBBMUKGQPWHAT-UVKICEHUSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

IYBBMUKGQPWHAT-UVKICEHUSA-N

(Q105122625)

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,8aS)-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

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Identifiers

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