Structure Database (LMSD)

Common Name
3'-O-Methylderhamnosylmaysin
Systematic Name
Synonyms
LM ID
LMPK12110755
Formula
C22H20O10
Exact Mass
Calculate m/z
444.10565
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)
ZXKDFTZACWMRCV-WSGHVGJBSA-N
InChi (Click to copy)
InChI=1S/C22H20O10/c1-8-18(26)20(28)21(29)22(31-8)17-12(25)7-15-16(19(17)27)11(24)6-13(32-15)9-3-4-10(23)14(5-9)30-2/h3-8,20-23,25,27-29H,1-2H3/t8-,20-,21+,22-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)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
FL3FADCS0018
PubChem CID
44258171

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 371.16
Topological Polar Surface Area 168.96
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 3.10
Molar Refractivity 111.42

Admin

Created at
-
Updated at
9th Jan 2022