(Q105176004)

English

Melitric acid A

group of stereoisomers with the chemical formula C₂₇H₂₂O₁₂

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Statements

group of stereoisomers

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alkyl caffeate ester

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alkyl caffeate ester

538.111126144 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₇H₂₂O₁₂

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canonical SMILES

O=C(O)C(OC1=CC=C(C=CC(=O)OC(C(=O)O)CC2=CC=C(O)C(O)=C2)C=C1O)=CC3=CC=C(O)C(O)=C3

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isomeric SMILES

O=C(/C=C/c1ccc(O/C(=C\c2ccc(O)c(O)c2)C(=O)O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O

1 reference

based on heuristic

inferred from InChI

Salvia miltiorrhiza

1 reference

Development of the fingerprints for the quality of the roots of Salvia miltiorrhiza and its related preparations by HPLC-DAD and LC-MS(n)

Identifiers

InChI=1S/C27H22O12/c28-17-5-1-15(10-19(17)30)12-23(26(34)35)38-22-7-3-14(9-21(22)32)4-8-25(33)39-24(27(36)37)13-16-2-6-18(29)20(31)11-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12-

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MZSGWZGPESCJAN-JKXXRSRDSA-N

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2 references

17 September 2022

based on heuristic

inferred from InChIKey

matched by identifier from

MZSGWZGPESCJAN-JKXXRSRDSA-N

UniChem compound ID

1 reference

Human Metabolome Database ID

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

MZSGWZGPESCJAN-JKXXRSRDSA-N

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