(Q104967688)

English

Newbouldioside B

chemical compound

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No label defined

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Statements

type of chemical entity

0 references

[5-[2-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

1 reference

based on heuristic

inferred from SMILES

950.305587988 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₄H₅₄O₂₃

0 references

canonical SMILES

O=C(OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OCC(O)(COC(=O)C4=CC(OC)=C(O)C(OC)=C4)C3O)C(OC5OC(C)C(O)C(O)C5O)C1O)C=CC6=CC=C(O)C(OC)=C6

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isomeric SMILES

COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@](O)(COC(=O)c4cc(OC)c(O)c(OC)c4)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)ccc1O

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Newbouldia laevis

1 reference

Newbouldiosides A-C, phenylethanoid glycosides from the stem bark of Newbouldia laevis

Identifiers

InChI=1S/C44H54O23/c1-20-32(49)35(52)36(53)41(64-20)66-37-34(51)30(17-61-31(48)10-7-21-6-9-25(46)27(14-21)57-2)65-42(60-12-11-22-5-8-24(45)26(47)13-22)38(37)67-43-39(54)44(56,19-63-43)18-62-40(55)23-15-28(58-3)33(50)29(16-23)59-4/h5-10,13-16,20,30,32,34-39,41-43,45-47,49-54,56H,11-12,17-19H2,1-4H3/b10-7+/t20-,30+,32-,34+,35+,36+,37-,38+,39-,41-,42+,43-,44+/m0/s1

0 references

CPPAFPJVCLADDF-KYPOQSRLSA-N

0 references

2 references

15 September 2022

matched by identifier from

CPPAFPJVCLADDF-KYPOQSRLSA-N

UniChem compound ID

1 reference

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