Structure Database (LMSD)

Common Name
Scoparin 2''-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110750
Formula
C28H32O16
Exact Mass
Calculate m/z
624.16904
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)
CUIBWAIUPCYNQR-QGTQAJIUSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-40-15-4-9(2-3-10(15)31)14-6-13(34)18-11(32)5-12(33)19(25(18)41-14)26-27(23(38)21(36)16(7-29)42-26)44-28-24(39)22(37)20(35)17(8-30)43-28/h2-6,16-17,20-24,26-33,35-39H,7-8H2,1H3/t16-,17-,20-,21-,22+,23+,24-,26+,27-,28+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=C(OC)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FADCS0013
PubChem CID
102153757

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 517.98
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.97
Molar Refractivity 150.52

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Created at
-
Updated at
30th Sep 2021