Structure Database (LMSD)

Common Name
Quercetin 3-rutinoside-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112127
Formula
C33H40O20
Exact Mass
Calculate m/z
756.2113
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)
BFCXCFJUDBNEMU-WTSHROFVSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/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](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
FL5FACGL0042
PubChem CID
101621377

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 627.28
Topological Polar Surface Area 334.56
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 2.29
Molar Refractivity 179.79

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Created at
-
Updated at
24th Sep 2021