Structure Database (LMSD)

Common Name
Herbacetin 8,4'-dixyloside
Systematic Name
Synonyms
LM ID
LMPK12113130
Formula
C25H26O15
Exact Mass
Calculate m/z
566.127175
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)
SGPXUDNIMAZUQQ-YHDCOMSFSA-N
InChi (Click to copy)
InChI=1S/C25H26O15/c26-10-5-11(27)22(40-25-20(35)16(31)13(29)7-37-25)23-14(10)17(32)18(33)21(39-23)8-1-3-9(4-2-8)38-24-19(34)15(30)12(28)6-36-24/h1-5,12-13,15-16,19-20,24-31,33-35H,6-7H2/t12-,13-,15+,16+,19-,20-,24+,25+/m1/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)C2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGS0016
PubChem CID
44259946

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 457.29
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 1.97
Molar Refractivity 134.88

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Created at
-
Updated at
27th Sep 2021