Structure Database (LMSD)

Common Name
Hispidulin 7-xylosyl-(1->2)-xyloside
Systematic Name
Synonyms
  • Mahuangchiside
LM ID
LMPK12111153
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)
YKDTVNMYXWOXND-WZLFNFSCSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c1-35-23-17(7-16-18(21(23)33)12(28)6-15(38-16)10-2-4-11(27)5-3-10)39-26-24(20(32)14(30)9-37-26)40-25-22(34)19(31)13(29)8-36-25/h2-7,13-14,19-20,22,24-27,29-34H,8-9H2,1H3/t13-,14-,19+,20+,22-,24-,25+,26+/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=1OC

Other Databases

METABOLOMICS ID
FL3FEAGS0049
PubChem CID
44258467

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 465.80
Topological Polar Surface Area 222.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.92
Molar Refractivity 138.00

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Created at
-
Updated at
5th Jan 2022