LIPID MAPS

Structure Database (LMSD)

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Common Name

Thonningianin A

Systematic Name

((10R,11R,12R,13S,15R)-13-(3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,19,21-hexaen-11-yl) 3,4,5-trihydroxybenzoate

Synonyms

LM ID

LMPK12120465

Formula

C₄₂H₃₄O₂₁

Exact Mass

Calculate m/z

874.159266

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

Thonningia sanguinea (#1618145)

Magnoliopsida (#3398)

Thonningianins A and B, new antioxidants from the African medicinal herb Thonningia sanguinea.,
J Nat Prod, 2000

Pubmed ID: 10843586

DOI: 10.1021/np990396w

String Representations

InChiKey (Click to copy)

XQVKQEFQGYTUAR-VHBRHXFYSA-N

InChi (Click to copy)

InChI=1S/C42H34O21/c43-20(7-6-15-4-2-1-3-5-15)30-21(44)10-17(11-22(30)45)60-42-36(55)38(63-39(56)16-8-23(46)31(50)24(47)9-16)37-27(61-42)14-59-40(57)18-12-25(48)32(51)34(53)28(18)29-19(41(58)62-37)13-26(49)33(52)35(29)54/h1-5,8-13,27,36-38,42,44-55H,6-7,14H2/t27-,36-,37-,38-,42-/m1/s1

SMILES (Click to copy)

C1(C(=O)CCC2C=CC=CC=2)C(O)=CC(O[C@H]2[C@H](O)[C@@H](OC(C3C=C(O)C(O)=C(O)C=3)=O)[C@@H]3OC(=O)C4C=C(O)C(O)=C(O)C=4C4C(O)=C(O)C(O)=CC=4C(=O)OC[C@H]3O2)=CC=1O