Structure Database (LMSD)

Common Name
Herbacetin 7-beta-L-arabinopyranoside
Systematic Name
Synonyms
LM ID
LMPK12113115
Formula
C20H18O11
Exact Mass
Calculate m/z
434.084915
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)
QFHQDJUXTPBNLQ-XACOKOJKSA-N
InChi (Click to copy)
InChI=1S/C20H18O11/c21-8-3-1-7(2-4-8)18-16(27)15(26)12-9(22)5-11(14(25)19(12)31-18)30-20-17(28)13(24)10(23)6-29-20/h1-5,10,13,17,20-25,27-28H,6H2/t10-,13-,17+,20+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C(O)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGS0001
PubChem CID
44259931

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 347.99
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.43
Molar Refractivity 105.61

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Created at
-
Updated at
13th Apr 2022