Structure Database (LMSD)

Common Name
Quercetin 3-(2'''-p-coumarylsambubioside)-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112155
Formula
C41H44O23
Exact Mass
Calculate m/z
904.227346
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)
VZEXGWGJXZJLPY-SMKOYQSRSA-N
InChi (Click to copy)
InChI=1S/C41H44O23/c42-12-24-29(51)32(54)34(56)39(60-24)58-18-10-21(47)27-23(11-18)59-35(16-4-7-19(45)20(46)9-16)36(31(27)53)63-41-38(33(55)30(52)25(13-43)61-41)64-40-37(28(50)22(48)14-57-40)62-26(49)8-3-15-1-5-17(44)6-2-15/h1-11,22,24-25,28-30,32-34,37-48,50-52,54-56H,12-14H2/b8-3+/t22-,24-,25-,28+,29-,30-,32+,33+,34-,37-,38-,39-,40+,41+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](OC(/C=C/C5C=CC(O)=CC=5)=O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGL0070
PubChem CID
44259203

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 755.59
Topological Polar Surface Area 381.09
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 3.13
Molar Refractivity 218.09

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Created at
-
Updated at
5th Nov 2021