(Q105162180)

English

4-[2-[(1R,4aR,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

4-[2-[6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

1 reference

based on heuristic

inferred from SMILES

mass

496.26723286 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

1 reference

1 reference

4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₆H₄₀O₉

0 references

canonical SMILES

O=C1OCC=C1CCC2C(=C)CCC3C(C)(COC4OC(CO)C(O)C(O)C4O)C(O)CCC23C

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isomeric SMILES

C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CCC1=CCOC1=O

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found in taxon

Andrographis paniculata

1 reference

stated in

Nine Newent-Labdane Diterpenoids from the Aerial Parts ofAndrographis paniculata

Identifiers

InChI

InChI=1S/C26H40O9/c1-14-4-7-18-25(2,16(14)6-5-15-9-11-33-23(15)32)10-8-19(28)26(18,3)13-34-24-22(31)21(30)20(29)17(12-27)35-24/h9,16-22,24,27-31H,1,4-8,10-13H2,2-3H3/t16-,17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1

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InChIKey

MEEPUSVTMHGIPC-SVZAEQSNSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

MEEPUSVTMHGIPC-SVZAEQSNSA-N

(Q105162180)

4-[2-[(1R,4aR,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

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Identifiers

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