Structure Database (LMSD)

Common Name
Thonningianin A
Systematic Name
Synonyms
LM ID
LMPK12120465
Formula
C42H34O21
Exact Mass
Calculate m/z
874.159265
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
XQVKQEFQGYTUAR-UHFFFAOYSA-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
SMILES (Click to copy)
C1(C(=O)CCC2C=CC=CC=2)C(O)=CC(OC2C(O)C(OC(C3C=C(O)C(O)=C(O)C=3)=O)C3OC(=O)C4C=C(O)C(O)=C(O)C=4C4C(O)=C(O)C(O)=CC=4C(=O)OCC3O2)=CC=1O

Other Databases

METABOLOMICS ID
FL1DA9GS0001
PubChem CID
42607674

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 7
Aromatic Rings 5
Rotatable Bonds 9
Van der Waals Molecular Volume 728.57
Topological Polar Surface Area 363.40
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 21
logP 4.73
Molar Refractivity 209.20

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Updated at
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