Structure Database (LMSD)

Common Name
3'-Deoxyderhamnosylmaysin
Systematic Name
Synonyms
LM ID
LMPK12110198
Formula
C21H18O9
Exact Mass
Calculate m/z
414.095085
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)
FBACKRBXYOUJQQ-WLKBDKSKSA-N
InChi (Click to copy)
InChI=1S/C21H18O9/c1-8-17(25)19(27)20(28)21(29-8)16-12(24)7-14-15(18(16)26)11(23)6-13(30-14)9-2-4-10(22)5-3-9/h2-8,19-22,24,26-28H,1H3/t8-,19+,20-,21+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(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
FL3FAACS0005
PubChem CID
44257654

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 345.07
Topological Polar Surface Area 159.73
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 3.09
Molar Refractivity 104.87

Admin

Created at
-
Updated at
4th Jan 2022