(Q110077155)

English

3,5,5-trimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

group of stereoisomers with the chemical formula C₂₄H₃₈O₁₁

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

502.241412036 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₄H₃₈O₁₁

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canonical SMILES

O=C1C=C(C)C(C=CC(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C)C(C)(C)C1

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isomeric SMILES

CC1=CC(=O)CC(C)(C)C1/C=C/C(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

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found in taxon

Gentiana straminea

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stated in

Traceability of Geographical Origin in Gentiana straminea by UPLC-Q Exactive Mass and Multivariate Analyses

Identifiers

InChI

InChI=1S/C24H38O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-7,12,14-23,26-31H,8-10H2,1-4H3/b6-5+/t12?,14?,15-,16+,17-,18+,19-,20+,21+,22-,23+/m0/s1

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InChIKey

FFYPJOJFUJFYAT-CFURNJPISA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

FFYPJOJFUJFYAT-CFURNJPISA-N

KNApSAcK ID

C00053695

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

FFYPJOJFUJFYAT-CFURNJPISA-N

(Q110077155)

3,5,5-trimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

Statements

Identifiers

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