(Q105122369)

English

(4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one

group of stereoisomers with the chemical formula C₂₁H₂₈O₈

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Statements

instance of

group of stereoisomers

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subclass of

eudesmane sesquiterpenoid

1 reference

inferred from

eudesmane sesquiterpenoid

mass

408.178417856 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₁H₂₈O₈

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canonical SMILES

O=C1OC2C(=C1C)CC3C(=C)C=CC(OC4OC(CO)C(O)C(O)C4O)C3(C)C2

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isomeric SMILES

C=C1C=C[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12

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found in taxon

Sarcandra glabra

1 reference

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/C21H28O8/c1-9-4-5-15(29-20-18(25)17(24)16(23)14(8-22)28-20)21(3)7-13-11(6-12(9)21)10(2)19(26)27-13/h4-5,12-18,20,22-25H,1,6-8H2,2-3H3/t12-,13-,14?,15-,16+,17-,18?,20-,21+/m0/s1

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InChIKey

IXPRKLBCFLYFKW-ZQBJBHEESA-N

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2 references

2 January 2023

inferred from InChIKey

matched by identifier from

InChIKey

IXPRKLBCFLYFKW-ZQBJBHEESA-N

1 reference

NMRShiftDB structure ID

20102964

1 reference

matched by identifier from

InChIKey

IXPRKLBCFLYFKW-ZQBJBHEESA-N

(Q105122369)

(4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one

Statements

Identifiers

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