(Q105178586)

English

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

3-(3,4-Dihydroxyphenyl)-2-[3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

552.126776208 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

Lithospermicacid methyl ester

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₈H₂₄O₁₂

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canonical SMILES

O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C=3OC(C4=CC=C(O)C(O)=C4)C(C(=O)OC)C23

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isomeric SMILES

COC(=O)[C@@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@H]1c1ccc(O)c(O)c1

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found in taxon

Salvia miltiorrhiza

1 reference

stated in

Isolation of inhibitors of adenylate cyclase from dan-shen, the root of Salvia miltiorrhiza

Identifiers

InChI

InChI=1S/C28H24O12/c1-38-28(37)24-23-14(3-8-18(31)26(23)40-25(24)15-4-7-17(30)20(33)12-15)5-9-22(34)39-21(27(35)36)11-13-2-6-16(29)19(32)10-13/h2-10,12,21,24-25,29-33H,11H2,1H3,(H,35,36)/b9-5+/t21-,24-,25+/m1/s1

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InChIKey

NFOCYHUCMXEHDG-JATIPLDZSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NFOCYHUCMXEHDG-JATIPLDZSA-N

(Q105178586)

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid

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