Structure Database (LMSD)

Systematic Name
5,6,7-Trihydroxyflavone 7-(6''-malonylglucoside)
Synonyms
LM ID
LMPK12111089
Formula
C24H22O13
Exact Mass
Calculate m/z
518.106045
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)
NLRUTPIOMCJQKC-ZRKQWZGSSA-N
InChi (Click to copy)
InChI=1S/C24H22O13/c25-11-6-12(10-4-2-1-3-5-10)35-13-7-14(19(29)21(31)18(11)13)36-24-23(33)22(32)20(30)15(37-24)9-34-17(28)8-16(26)27/h1-7,15,20,22-24,29-33H,8-9H2,(H,26,27)/t15-,20-,22+,23-,24-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O2)=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL3FE9GS0009
PubChem CID
44258411

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 429.49
Topological Polar Surface Area 215.49
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.69
Molar Refractivity 124.93

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Created at
-
Updated at
1st Dec 2021