Structure Database (LMSD)

Common Name
Herbacetin 8-(3''-acetylxyloside)
Systematic Name
Synonyms
LM ID
LMPK12113136
Formula
C22H20O12
Exact Mass
Calculate m/z
476.09548
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)
GCVSUIXSUGPZMN-MPXRCLKFSA-N
InChi (Click to copy)
InChI=1S/C22H20O12/c1-8(23)32-19-13(27)7-31-22(17(19)30)34-20-12(26)6-11(25)14-15(28)16(29)18(33-21(14)20)9-2-4-10(24)5-3-9/h2-6,13,17,19,22,24-27,29-30H,7H2,1H3/t13-,17-,19+,22+/m1/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@H](O)CO2)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGS0022
PubChem CID
44259952

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 388.74
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 3.00
Molar Refractivity 115.16

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Created at
-
Updated at
12th Apr 2022