Structure Database (LMSD)

Common Name
Pectolinarigenin 7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111124
Formula
C23H24O10
Exact Mass
Calculate m/z
460.13695
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)
WKCLNKNXMSVMEW-GRMHDWRHSA-N
InChi (Click to copy)
InChI=1S/C23H24O10/c1-10-18(25)20(27)21(28)23(31-10)33-16-9-15-17(19(26)22(16)30-3)13(24)8-14(32-15)11-4-6-12(29-2)7-5-11/h4-10,18,20-21,23,25-28H,1-3H3/t10-,18-,20+,21+,23-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL3FEAGS0020
PubChem CID
182191

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 391.10
Topological Polar Surface Area 150.12
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 3.72
Molar Refractivity 118.34

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Created at
-
Updated at
25th Nov 2021