(Q105302915)

English

4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]butanoic acid

chemical compound

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instance of

type of chemical entity

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subclass of

flavylium compound

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mass

695.18179070009 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]butanoic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₁H₃₅O₁₈⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

O=C(O)CCC(=O)OCC1OC(OC2=CC=3C(OC4OC(CO)C(O)C(O)C4O)=CC(O)=CC3[O+]=C2C=5C=CC(O)=CC5)C(O)C(O)C1O

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isomeric SMILES

O=C(O)CCC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

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found in taxon

Centaurea cyanus

1 reference

stated in

Pelargonidin 3-(6″-succinyl glucoside)-5-glucoside from pink Centaurea cyanus flowers

Identifiers

InChI

InChI=1S/C31H34O18/c32-10-19-23(38)25(40)27(42)30(48-19)46-17-8-14(34)7-16-15(17)9-18(29(45-16)12-1-3-13(33)4-2-12)47-31-28(43)26(41)24(39)20(49-31)11-44-22(37)6-5-21(35)36/h1-4,7-9,19-20,23-28,30-32,38-43H,5-6,10-11H2,(H2-,33,34,35,36)/p+1/t19-,20+,23+,24+,25-,26-,27+,28+,30+,31+/m0/s1

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InChIKey

WEDQIJAUFIWMNC-FYRDYRFTSA-O

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WEDQIJAUFIWMNC-FYRDYRFTSA-O

(Q105302915)

4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]butanoic acid

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Identifiers

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