Structure Database (LMSD)

Common Name
Herbacetin 8-(2'',3'',4''-triacetylxyloside)
Systematic Name
Synonyms
LM ID
LMPK12113138
Formula
C26H24O14
Exact Mass
Calculate m/z
560.11661
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)
UUUFLHFLFWPUFF-ZTNKVBRBSA-N
InChi (Click to copy)
InChI=1S/C26H24O14/c1-10(27)36-17-9-35-26(25(38-12(3)29)23(17)37-11(2)28)40-22-16(32)8-15(31)18-19(33)20(34)21(39-24(18)22)13-4-6-14(30)7-5-13/h4-8,17,23,25-26,30-32,34H,9H2,1-3H3/t17-,23+,25-,26+/m1/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(C)=O)CO2)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGS0024
PubChem CID
44259954

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 470.24
Topological Polar Surface Area 210.56
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 14
logP 4.14
Molar Refractivity 134.26

Admin

Created at
-
Updated at
12th Apr 2022