Structure Database (LMSD)

Common Name
Maysin
Systematic Name
5,7,3',4'-Tetrahydroxyflavone 6-C-(6-deoxy-2-rhamnosyl-xylo-hexos-4-uroside)
Synonyms
LM ID
LMPK12110512
Formula
C27H28O14
Exact Mass
Calculate m/z
576.14791
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/
Zea mays (#4577)
Magnoliopsida (#3398)
C-Glycosylflavones from Zea mays that inhibit insect development,
Phytochemistry, 1980

String Representations

InChiKey (Click to copy)
GKLSYIMLZDYQBJ-PJLRTYLASA-N
InChi (Click to copy)
InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3/t8-,9-,19-,22+,23+,24+,25-,26+,27-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](O)C(=O)[C@H](C)O1

Other Databases

METABOLOMICS ID
FL3FACCS0044
PubChem CID
44257949

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 480.46
Topological Polar Surface Area 240.95
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 3.08
Molar Refractivity 140.31

Admin

Created at
-
Updated at
26th Apr 2022