Structure Database (LMSD)

Common Name
Quercetin 3-(2''-caffeoylglucoside)-(1->2)-(6''-malonylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112262
Formula
C39H38O23
Exact Mass
Calculate m/z
874.180395
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)
GHQZDGVFTPXZGR-MSYNNDOSSA-N
InChi (Click to copy)
InChI=1S/C39H38O23/c40-12-23-29(51)32(54)36(60-26(49)6-2-14-1-4-17(42)19(44)7-14)38(58-23)62-37-33(55)30(52)24(13-56-27(50)11-25(47)48)59-39(37)61-35-31(53)28-21(46)9-16(41)10-22(28)57-34(35)15-3-5-18(43)20(45)8-15/h1-10,23-24,29-30,32-33,36-46,51-52,54-55H,11-13H2,(H,47,48)/b6-2+/t23-,24-,29-,30-,32+,33+,36-,37-,38+,39+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](OC(/C=C/C4C=CC(O)=C(O)C=4)=O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0109
PubChem CID
44259306

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 6
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 728.07
Topological Polar Surface Area 383.70
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 23
logP 3.32
Molar Refractivity 206.62

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Created at
-
Updated at
4th Jan 2022