Structure Database (LMSD)

Systematic Name
7,5',4'-Trimethoxyflavone 7-xylosyl-(1->6)-glucoside
Synonyms
LM ID
LMPK12110969
Formula
C29H34O15
Exact Mass
Calculate m/z
622.189775
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)
SIWCLUVDCVTJDC-YUYUGGDUSA-N
InChi (Click to copy)
InChI=1S/C29H34O15/c1-37-16-5-4-12(6-18(16)38-2)17-9-14(30)22-19(39-3)7-13(8-20(22)43-17)42-29-27(36)25(34)24(33)21(44-29)11-41-28-26(35)23(32)15(31)10-40-28/h4-9,15,21,23-29,31-36H,10-11H2,1-3H3/t15-,21-,23+,24-,25+,26-,27-,28+,29-/m1/s1
SMILES (Click to copy)
C1C(OC)=C(OC)C=CC=1C1=CC(=O)C2C(OC)=CC(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)CO4)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FBFGS0001
PubChem CID
10675379

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 526.49
Topological Polar Surface Area 220.34
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 15
logP 3.17
Molar Refractivity 154.29

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Created at
-
Updated at
28th Sep 2021