Structure Database (LMSD)

Common Name
Isoscoparin 2''-(6-(E)-ferulylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110753
Formula
C38H40O19
Exact Mass
Calculate m/z
800.216385
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)
DJZOTDSGEBENPL-LWHZWZDQSA-N
InChi (Click to copy)
InChI=1S/C38H40O19/c1-51-22-9-15(3-6-17(22)40)4-8-27(44)53-14-26-31(46)33(48)35(50)38(56-26)57-37-34(49)30(45)25(13-39)55-36(37)29-20(43)12-24-28(32(29)47)19(42)11-21(54-24)16-5-7-18(41)23(10-16)52-2/h3-12,25-26,30-31,33-41,43,45-50H,13-14H2,1-2H3/b8-4+/t25-,26-,30-,31-,33+,34+,35-,36+,37-,38+/m1/s1
SMILES (Click to copy)
C(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C3C(=O)C=C(C4C=CC(O)=C(OC)C=4)OC=3C=C2O)O1)(=O)/C=C/C1C=C(OC)C(O)=CC=1

Other Databases

CHEBI ID
131831
METABOLOMICS ID
FL3FADCS0016
PubChem CID
21722000

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 6
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 680.89
Topological Polar Surface Area 309.10
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 3.95
Molar Refractivity 198.08

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Created at
-
Updated at
3rd Nov 2021