[(1S,2S,3S,5R,7S,8R)-5-acetyloxy-7-(acetyloxymethyl)-3-methyl-9-methylidene-10-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl acetate (Q105186426)

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chemical compound

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Language	Label	Description	Also known as
English	[(1S,2S,3S,5R,7S,8R)-5-acetyloxy-7-(acetyloxymethyl)-3-methyl-9-methylidene-10-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl acetate	chemical compound

Statements

instance of

type of chemical entity

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subclass of

cyclohimachalane sesquiterpenoid

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longipinanes

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mass

392.183503236 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₁H₂₈O₇

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canonical SMILES

O=C(OCC1(C)CC(OC(=O)C)CC2(COC(=O)C)C3C(=C)C(=O)CC2C31)C

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isomeric SMILES

C=C1C(=O)C[C@H]2[C@H]3[C@@H]1[C@]2(COC(C)=O)C[C@H](OC(C)=O)C[C@]3(C)COC(C)=O

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found in taxon

Marsupella emarginata

1 reference

stated in

Volatile components from European liverworts Marsupella emarginata, M. aquatica and M. alpina

Identifiers

InChI

InChI=1S/C21H28O7/c1-11-17(25)6-16-19-18(11)21(16,10-27-13(3)23)8-15(28-14(4)24)7-20(19,5)9-26-12(2)22/h15-16,18-19H,1,6-10H2,2-5H3/t15-,16+,18-,19+,20-,21+/m1/s1

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InChIKey

NVUZWRHJRQRZDK-XQVPTLPVSA-N

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PubChem CID

162897038

2 references

stated in

PubChem

retrieved

17 September 2022

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

NVUZWRHJRQRZDK-XQVPTLPVSA-N

 

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