Structure Database (LMSD)

Common Name
Quercetin 3-rutinoside-7,3'-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12112137
Formula
C39H50O26
Exact Mass
Calculate m/z
934.25904
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)
OMIUWTZERGHBER-BPDLXILHSA-N
InChi (Click to copy)
InChI=1S/C39H50O26/c1-10-21(44)26(49)30(53)36(58-10)57-9-19-24(47)29(52)33(56)39(64-19)65-35-25(48)20-14(43)5-12(59-37-31(54)27(50)22(45)17(7-40)62-37)6-16(20)60-34(35)11-2-3-13(42)15(4-11)61-38-32(55)28(51)23(46)18(8-41)63-38/h2-6,10,17-19,21-24,26-33,36-47,49-56H,7-9H2,1H3/t10-,17+,18+,19+,21-,22+,23+,24+,26+,27-,28-,29-,30+,31+,32+,33+,36+,37+,38+,39-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3=CC=C(O)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGL0052
PubChem CID
44259186

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 7
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 771.46
Topological Polar Surface Area 436.01
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 26
logP 0.74
Molar Refractivity 217.47

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Created at
-
Updated at
24th Sep 2021