Structure Database (LMSD)

Common Name
Patuletin 3-(6''-(E)-feruloylglucoside)
Systematic Name
Synonyms
  • Quercetagetin 6-methyl ether 3-(6''-(E)-feruloylglucoside)
LM ID
LMPK12112960
Formula
C32H30O16
Exact Mass
Calculate m/z
670.15339
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)
ZULMKQMCPUKDTD-NEPRAFKJSA-N
InChi (Click to copy)
InChI=1S/C32H30O16/c1-43-19-9-13(3-6-16(19)34)4-8-22(37)45-12-21-24(38)27(41)28(42)32(47-21)48-31-26(40)23-20(11-18(36)30(44-2)25(23)39)46-29(31)14-5-7-15(33)17(35)10-14/h3-11,21,24,27-28,32-36,38-39,41-42H,12H2,1-2H3/b8-4+/t21-,24-,27+,28-,32+/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](COC(/C=C/C3C=CC(O)=C(OC)C=3)=O)O2)C(=O)C2C(O)=C(OC)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FECGS0056
PubChem CID
44259850

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 563.08
Topological Polar Surface Area 257.34
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 4.06
Molar Refractivity 166.25

Admin

Created at
-
Updated at
12th Nov 2021