Structure Database (LMSD)

Common Name
Quercetin 7-methyl ether 3-gentiobioside
Systematic Name
Synonyms
  • Rhamnetin -gentiobioside
LM ID
LMPK12112620
Formula
C28H32O17
Exact Mass
Calculate m/z
640.163955
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)
VVNAVFMRGMPHSJ-QDYVESOYSA-N
InChi (Click to copy)
InChI=1S/C28H32O17/c1-40-10-5-13(32)17-14(6-10)42-25(9-2-3-11(30)12(31)4-9)26(20(17)35)45-28-24(39)22(37)19(34)16(44-28)8-41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FCCGS0010
PubChem CID
44259599

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 526.77
Topological Polar Surface Area 282.80
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 1.92
Molar Refractivity 152.70

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Created at
-
Updated at
21st Sep 2021