(Q104971607)

English

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

chemical compound

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instance of

type of chemical entity

0 references

subclass of

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

1 reference

based on heuristic

inferred from SMILES

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

1 reference

based on heuristic

inferred from SMILES

3-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid

1 reference

1 reference

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

1 reference

based on heuristic

inferred from SMILES

mass

354.095082156 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

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

2 references

based on heuristic

inferred from InChIKey

2 references

inferred from InChIKey

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

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

1 reference

based on heuristic

inferred from InChIKey

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

2 references

based on heuristic

inferred from InChIKey

2 references

inferred from InChIKey

2 references

inferred from InChIKey

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

(1S,3S,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid

1 reference

1 reference

(Z)-neochlorogenic acid

1 reference

based on heuristic

inferred from InChI

(1R,3R,4S,5S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid

1 reference

based on heuristic

inferred from InChI

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

1 reference

1 reference

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]1C[C@](O)(C(=O)O)C[C@@H](O)[C@@H]1O

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found in taxon

Pterocaulon virgatum

1 reference

stated in

Isopurpurasol, a coumarin from Pterocaulon virgatum

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-KFUKKDEASA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CWVRJTMFETXNAD-KFUKKDEASA-N

1 reference

(Q104971607)

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

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