Structure Database (LMSD)

Common Name
Lethedioside B
Systematic Name
Synonyms
  • Tricetin 7,3',4',5'-trimethyl eter 5-xylosyl-(1->6)-glucoside
LM ID
LMPK12111068
Formula
C30H36O16
Exact Mass
Calculate m/z
652.20034
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)
YCCFHELFYKTGSO-VQLIQGKVSA-N
InChi (Click to copy)
InChI=1S/C30H36O16/c1-38-13-7-17-22(14(31)9-16(44-17)12-5-19(39-2)28(41-4)20(6-12)40-3)18(8-13)45-30-27(37)25(35)24(34)21(46-30)11-43-29-26(36)23(33)15(32)10-42-29/h5-9,15,21,23-27,29-30,32-37H,10-11H2,1-4H3/t15-,21-,23+,24-,25+,26-,27-,29+,30-/m1/s1
SMILES (Click to copy)
C1C(OC)=C(OC)C(OC)=CC=1C1=CC(=O)C2C(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(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FCKGS0004
PubChem CID
10439249

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 552.58
Topological Polar Surface Area 229.57
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 16
logP 3.18
Molar Refractivity 160.85

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Created at
-
Updated at
24th Sep 2021