Structure Database (LMSD)

Common Name
8-Hydroxyapigenin 7-glucosyl-(1->2)-xyloside
Systematic Name
Synonyms
LM ID
LMPK12111351
Formula
C26H28O15
Exact Mass
Calculate m/z
580.142825
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)
BZPUJYCWDJOTCS-YLQFFHJLSA-N
InChi (Click to copy)
InChI=1S/C26H28O15/c27-7-16-19(33)21(35)22(36)25(40-16)41-24-18(32)13(31)8-37-26(24)39-15-6-12(30)17-11(29)5-14(38-23(17)20(15)34)9-1-3-10(28)4-2-9/h1-6,13,16,18-19,21-22,24-28,30-36H,7-8H2/t13-,16-,18+,19-,21+,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)[C@@H](CO)O3)[C@@H](O)[C@H](O)CO2)C(O)=C2OC(C3C=CC(O)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FFAGS0013
PubChem CID
10745797

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 474.59
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.27
Molar Refractivity 139.63

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Created at
-
Updated at
4th Jan 2022