Structure Database (LMSD)

Common Name
Isoscoparin 2''-(6-(E)-p-coumaroylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110752
Formula
C37H38O18
Exact Mass
Calculate m/z
770.205821
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
PLLYYRRPIIWFON-GABICUSWSA-N
InChi (Click to copy)
InChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-4+/t24-,25-,29-,30-,32+,33+,34-,35+,36-,37+/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=CC(O)=CC=1

Other Databases

METABOLOMICS ID
FL3FADCS0015
PubChem CID
21722001

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 654.80
Topological Polar Surface Area 299.87
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 3.94
Molar Refractivity 191.53

Admin

Created at
-
Updated at
3rd Nov 2021