Structure Database (LMSD)

Common Name
Scutellarein 7-(6''-malonylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111118
Formula
C24H22O14
Exact Mass
Calculate m/z
534.10096
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)
SSLQZEOVXSUHHA-ZRKQWZGSSA-N
InChi (Click to copy)
InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)12-5-11(26)18-13(36-12)6-14(19(30)21(18)32)37-24-23(34)22(33)20(31)15(38-24)8-35-17(29)7-16(27)28/h1-6,15,20,22-25,30-34H,7-8H2,(H,27,28)/t15-,20-,22+,23-,24-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL3FEAGS0014
PubChem CID
44258432

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 438.28
Topological Polar Surface Area 235.72
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.40
Molar Refractivity 126.59

Admin

Created at
-
Updated at
4th Jan 2022