(Q110077190)

English

[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

group of stereoisomers with the chemical formula C₃₁H₂₈O₁₄

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

624.147905576 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₂₈O₁₄

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canonical SMILES

O=C(OC1=CC(O)=C2C(=O)C=C(OC2=C1C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=C(O)C4)C=CC5=CC=C(O)C(OC)=C5

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isomeric SMILES

COc1cc(/C=C/C(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O

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found in taxon

Gentiana straminea

1 reference

stated in

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

Identifiers

InChI

InChI=1S/C31H28O14/c1-42-21-8-13(2-5-16(21)34)3-7-24(38)43-22-11-19(37)25-18(36)10-20(14-4-6-15(33)17(35)9-14)44-30(25)26(22)31-29(41)28(40)27(39)23(12-32)45-31/h2-11,23,27-29,31-35,37,39-41H,12H2,1H3/b7-3+/t23-,27-,28+,29-,31?/m1/s1

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InChIKey

QGUUEQUUBFHHIP-MXTFHSSNSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QGUUEQUUBFHHIP-MXTFHSSNSA-N

KNApSAcK ID

C00052773

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

QGUUEQUUBFHHIP-MXTFHSSNSA-N

(Q110077190)

[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Statements

Identifiers

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