Structure Database (LMSD)

Common Name
6-Hydroxyluteolin 7-(6''-malonylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111193
Formula
C24H22O15
Exact Mass
Calculate m/z
550.095875
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)
GCZGYYNUSHMJGX-ZRKQWZGSSA-N
InChi (Click to copy)
InChI=1S/C24H22O15/c25-9-2-1-8(3-10(9)26)12-4-11(27)18-13(37-12)5-14(19(31)21(18)33)38-24-23(35)22(34)20(32)15(39-24)7-36-17(30)6-16(28)29/h1-5,15,20,22-26,31-35H,6-7H2,(H,28,29)/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=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL3FECGS0020
PubChem CID
44258492

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 447.07
Topological Polar Surface Area 255.95
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.10
Molar Refractivity 128.26

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Created at
-
Updated at
3rd Jan 2022