Structure Database (LMSD)

Common Name
Scutellarein 6-xyloside-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111116
Formula
C26H28O14
Exact Mass
Calculate m/z
564.14791
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)
NMVFWKLBYUMROT-GJKPXIFESA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c1-9-18(30)21(33)23(35)26(37-9)39-16-7-15-17(12(28)6-14(38-15)10-2-4-11(27)5-3-10)20(32)24(16)40-25-22(34)19(31)13(29)8-36-25/h2-7,9,13,18-19,21-23,25-27,29-35H,8H2,1H3/t9-,13+,18-,19-,21+,22+,23+,25-,26-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)CO1

Other Databases

METABOLOMICS ID
FL3FEAGS0012
PubChem CID
44258430

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 465.80
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.66
Molar Refractivity 137.83

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Created at
-
Updated at
4th Jan 2022