Structure Database (LMSD)

Common Name
Quercetin 3-(3'''-benzoylsophoroside)-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112161
Formula
C40H44O22
Exact Mass
Calculate m/z
876.23243
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)
AZUURFWEIQDHCN-KQYAKPFQSA-N
InChi (Click to copy)
InChI=1S/C40H44O22/c1-14-25(46)29(50)31(52)38(55-14)56-17-10-20(45)24-21(11-17)57-33(16-7-8-18(43)19(44)9-16)35(28(24)49)61-40-36(30(51)26(47)22(12-41)59-40)62-39-32(53)34(27(48)23(13-42)58-39)60-37(54)15-5-3-2-4-6-15/h2-11,14,22-23,25-27,29-32,34,36,38-48,50-53H,12-13H2,1H3/t14-,22+,23+,25-,26+,27+,29+,30-,31+,32+,34-,36+,38-,39-,40-/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=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](OC(=O)C5=CC=CC=C5)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGL0076
PubChem CID
44259209

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 7
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 732.14
Topological Polar Surface Area 360.86
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 22
logP 3.42
Molar Refractivity 211.33

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Created at
-
Updated at
10th Dec 2021