Structure Database (LMSD)

Common Name
Derhamnosylmaysin
Systematic Name
Synonyms
LM ID
LMPK12110508
Formula
C21H18O10
Exact Mass
Calculate m/z
430.09
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)
WDPQNSQNFBXQCI-IMQBRNHPSA-N
InChi (Click to copy)
InChI=1S/C21H18O10/c1-7-17(26)19(28)20(29)21(30-7)16-12(25)6-14-15(18(16)27)11(24)5-13(31-14)8-2-3-9(22)10(23)4-8/h2-7,19-23,25,27-29H,1H3/t7-,19+,20-,21+/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](O)C(=O)[C@H](C)O1

Other Databases

METABOLOMICS ID
FL3FACCS0040
PubChem CID
44257945

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 353.86
Topological Polar Surface Area 179.96
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 2.79
Molar Refractivity 106.53

Admin

Created at
-
Updated at
9th Jan 2022