(Q105133713)

English

(5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one

group of stereoisomers with the chemical formula C₂₁H₃₀O₈

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Statements

instance of

group of stereoisomers

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subclass of

elemane sesquiterpenoid

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inferred from

elemane sesquiterpenoid

mass

410.19406792 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₁H₃₀O₈

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canonical SMILES

O=C1OC2C(=C1C)CC(C(=C)COC3OC(CO)C(O)C(O)C3O)C(C=C)(C)C2

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isomeric SMILES

C=C[C@]1(C)C[C@@H]2OC(=O)C(C)=C2C[C@H]1C(=C)CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O

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found in taxon

Sarcandra glabra

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stated in

Chemical profiling of bioactive constituents in Sarcandra glabra and its preparations using ultra-high-pressure liquid chromatography coupled with LTQ Orbitrap mass spectrometry

Identifiers

InChI

InChI=1S/C21H30O8/c1-5-21(4)7-14-12(11(3)19(26)28-14)6-13(21)10(2)9-27-20-18(25)17(24)16(23)15(8-22)29-20/h5,13-18,20,22-25H,1-2,6-9H2,3-4H3/t13-,14-,15?,16+,17-,18?,20+,21+/m0/s1

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InChIKey

JQVQMIABESRMFA-URSDFGFESA-N

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1 reference

2 January 2023

inferred from InChIKey

1 reference

NMRShiftDB structure ID

20102965

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matched by identifier from

InChIKey

JQVQMIABESRMFA-URSDFGFESA-N

(Q105133713)

(5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one

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Identifiers

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