Structure Database (LMSD)

Common Name
Herbacetin 7-(6''-quinoylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12113134
Formula
C28H30O17
Exact Mass
Calculate m/z
638.148305
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)
KNYZHZVZURTVHM-SJOUFBCUSA-N
InChi (Click to copy)
InChI=1S/C28H30O17/c29-10-3-1-9(2-4-10)24-22(38)20(36)16-11(30)5-14(19(35)25(16)45-24)43-26-23(39)21(37)18(34)15(44-26)8-42-27(40)28(41)6-12(31)17(33)13(32)7-28/h1-5,12-13,15,17-18,21,23,26,29-35,37-39,41H,6-8H2/t12-,13-,15-,17-,18-,21+,23-,26-,28+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)[C@@]3(O)C[C@@H](O)[C@H](O)[C@H](O)C3)O2)=C(O)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGS0020
PubChem CID
44259950

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 524.13
Topological Polar Surface Area 299.57
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 1.38
Molar Refractivity 150.26

Admin

Created at
-
Updated at
28th Nov 2021