Structure Database (LMSD)

Common Name
Alternanthin
Systematic Name
6- (2,6-Dideoxy-β-L-xylo-hexopyranosyl) -5,7-dihydroxy-2- (4-hydroxy-3-methoxyphenyl) -4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12110740
Formula
C22H22O9
Exact Mass
Calculate m/z
430.126385
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ZRNTZPKUNIPEAL-BTDFSWCZSA-N
InChi (Click to copy)
InChI=1S/C22H22O9/c1-9-21(27)14(26)8-17(30-9)19-13(25)7-18-20(22(19)28)12(24)6-15(31-18)10-3-4-11(23)16(5-10)29-2/h3-7,9,14,17,21,23,25-28H,8H2,1-2H3/t9-,14+,17-,21-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=C(OC)C=3)=CC(=O)C=2C(O)=C1[C@@H]1C[C@@H](O)[C@@H](O)[C@H](C)O1

Other Databases

METABOLOMICS ID
FL3FADCS0003
PubChem CID
44258156

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 365.01
Topological Polar Surface Area 151.89
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 3.92
Molar Refractivity 111.03

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Created at
-
Updated at
12th Apr 2022