(Q105137938)

English

(2S,3R,4S,5R,6R)-6-[(2R)-3-[(E)-3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyl]oxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

6-[3-[3-[4-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxy]-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

640.200335072 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₃₆O₁₆

0 references

canonical SMILES

O=C(O)C1OC(OCC(O)COC(=O)C=CC2=CC=C(OC(CO)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C2)C(O)C(O)C1O

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isomeric SMILES

COc1cc([C@@H](O)[C@H](CO)Oc2ccc(/C=C/C(=O)OC[C@H](O)CO[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)cc2OC)ccc1O

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found in taxon

Medicago truncatula

1 reference

stated in

Gentisic acid conjugates of Medicago truncatula roots.

Identifiers

InChI

InChI=1S/C29H36O16/c1-40-19-10-15(5-6-17(19)32)23(34)21(11-30)44-18-7-3-14(9-20(18)41-2)4-8-22(33)42-12-16(31)13-43-29-26(37)24(35)25(36)27(45-29)28(38)39/h3-10,16,21,23-27,29-32,34-37H,11-13H2,1-2H3,(H,38,39)/b8-4+/t16-,21-,23+,24-,25+,26+,27-,29+/m0/s1

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InChIKey

KAPAGFZZBVGHML-LBUUIVEHSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KAPAGFZZBVGHML-LBUUIVEHSA-N

(Q105137938)

(2S,3R,4S,5R,6R)-6-[(2R)-3-[(E)-3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyl]oxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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Identifiers

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