Structure Database (LMSD)

Systematic Name
5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone 3'-glucoside
Synonyms
LM ID
LMPK12113356
Formula
C25H28O15
Exact Mass
Calculate m/z
568.142825
Status
Active
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)
VYIDBRYAABOPSC-IEAININASA-N
InChi (Click to copy)
InChI=1S/C25H28O15/c1-34-20-9(27)5-8(6-10(20)38-25-17(32)16(31)13(28)11(7-26)39-25)19-23(36-3)15(30)12-14(29)22(35-2)18(33)24(37-4)21(12)40-19/h5-6,11,13,16-17,25-29,31-33H,7H2,1-4H3/t11-,13-,16+,17-,25-/m1/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(O)C(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FGGGS0001
PubChem CID
44260070

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 469.65
Topological Polar Surface Area 229.27
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 2.41
Molar Refractivity 136.68

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Created at
-
Updated at
23rd Sep 2021