Structure Database (LMSD)

Common Name
Scutellarein 7-xylosyl-(1->2)-xyloside
Systematic Name
Synonyms
  • 6-Hydroxyapigenin 7-xylosyl-(1->2)-xyloside
LM ID
LMPK12111149
Formula
C25H26O14
Exact Mass
Calculate m/z
550.13226
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)
JULUBRPGFQSYOZ-FWCIWKIHSA-N
InChi (Click to copy)
InChI=1S/C25H26O14/c26-10-3-1-9(2-4-10)14-5-11(27)17-15(37-14)6-16(20(32)21(17)33)38-25-23(19(31)13(29)8-36-25)39-24-22(34)18(30)12(28)7-35-24/h1-6,12-13,18-19,22-26,28-34H,7-8H2/t12-,13-,18+,19+,22-,23-,24+,25+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@@H](O)[C@H](O)CO2)C=C2OC(C3C=CC(O)=CC=3)=CC(=O)C2=C(O)C=1O

Other Databases

METABOLOMICS ID
FL3FEAGS0045
PubChem CID
101113789

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 448.50
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.62
Molar Refractivity 133.11

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Created at
-
Updated at
4th Jan 2022