(Q104980205)

English

2-[(4R,5S,7R,8R,9S,12S,13S,14S)-8,14,18,19-tetrahydroxy-7-(hydroxymethyl)-2,11,15-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,10,16-tetraoxatetracyclo[11.7.1.04,9.017,21]henicosa-1(20),17(21),18-trien-12-yl]acetic acid

chemical compound

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instance of

type of chemical entity

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subclass of

2-[8,14,18,19-Tetrahydroxy-7-(hydroxymethyl)-2,11,15-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,10,16-tetraoxatetracyclo[11.7.1.04,9.017,21]henicosa-1(20),17(21),18-trien-12-yl]acetic acid

1 reference

based on heuristic

inferred from SMILES

mass

652.091178548 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₂₄O₁₉

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canonical SMILES

O=C(O)CC1C(=O)OC2C(O)C(OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C4=CC(O)=C(O)C=5OC(=O)C(O)C1C54)CO

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isomeric SMILES

O=C(O)C[C@@H]1C(=O)O[C@@H]2[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@H](CO)[C@H]2O

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found in taxon

Acalypha indica

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stated in

Phenolics fromAcalypha indica

Identifiers

InChI

InChI=1S/C27H24O19/c28-5-12-18(36)21-22(27(42-12)46-23(38)6-1-9(29)16(34)10(30)2-6)45-24(39)7-3-11(31)17(35)20-15(7)14(19(37)26(41)43-20)8(4-13(32)33)25(40)44-21/h1-3,8,12,14,18-19,21-22,27-31,34-37H,4-5H2,(H,32,33)/t8-,12+,14-,18+,19-,21-,22+,27-/m0/s1

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InChIKey

DHIUETZAWAZMBO-WXAXTOTNSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

DHIUETZAWAZMBO-WXAXTOTNSA-N

(Q104980205)

2-[(4R,5S,7R,8R,9S,12S,13S,14S)-8,14,18,19-tetrahydroxy-7-(hydroxymethyl)-2,11,15-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,10,16-tetraoxatetracyclo[11.7.1.04,9.017,21]henicosa-1(20),17(21),18-trien-12-yl]acetic acid

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