(Q104971611)

English

(3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

group of stereoisomers with the chemical formula C₁₆H₁₈O₉

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instance of

group of stereoisomers

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subclass of

(3R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

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based on heuristic

inferred from SMILES

mass

354.09508215599993 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₁₆H₁₈O₉

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canonical SMILES

O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1

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isomeric SMILES

O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](O)[C@H]1O

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Identifiers

InChI

InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16?/m1/s1

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InChIKey

CWVRJTMFETXNAD-PCNKEKKESA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

CWVRJTMFETXNAD-PCNKEKKESA-N

ChEBI ID

182187

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16?/m1/s1

1 reference

(Q104971611)

(3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

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