Structure Database (LMSD)

Common Name
Herbacetin 3-glucoside-8-xyloside
Systematic Name
Synonyms
LM ID
LMPK12113105
Formula
C26H28O16
Exact Mass
Calculate m/z
596.13774
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)
KAMNGBDKYCAJCF-BPCHNOSOSA-N
InChi (Click to copy)
InChI=1S/C26H28O16/c27-6-13-16(33)18(35)20(37)26(39-13)42-24-17(34)14-10(29)5-11(30)22(41-25-19(36)15(32)12(31)7-38-25)23(14)40-21(24)8-1-3-9(28)4-2-8/h1-5,12-13,15-16,18-20,25-33,35-37H,6-7H2/t12-,13-,15+,16-,18+,19-,20-,25+,26+/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)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGL0002
PubChem CID
13577326

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 483.38
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.62
Molar Refractivity 141.39

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Created at
-
Updated at
1st Oct 2021