Structure Database (LMSD)

Common Name
Scoparin 6''-acetate
Systematic Name
Synonyms
LM ID
LMPK12110741
Formula
C24H24O12
Exact Mass
Calculate m/z
504.12678
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)
BKIUKNJBJHJNMP-WDVFSZROSA-N
InChi (Click to copy)
InChI=1S/C24H24O12/c1-9(25)34-8-17-20(30)21(31)22(32)24(36-17)19-13(28)6-12(27)18-14(29)7-15(35-23(18)19)10-3-4-11(26)16(5-10)33-2/h3-7,17,20-22,24,26-28,30-32H,8H2,1-2H3/t17-,20-,21+,22-,24+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)C2OC(C3C=C(OC)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FADCS0004
PubChem CID
44258157

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 423.34
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 3.00
Molar Refractivity 124.38

Admin

Created at
-
Updated at
30th Sep 2021