Structure Database (LMSD)

Common Name
Patuletin 3-(6''-p-coumaroylglucoside)
Systematic Name
Synonyms
  • Quercetagetin 6-methyl ether 3-(6''-p-coumaroylglucoside)
LM ID
LMPK12112959
Formula
C31H28O15
Exact Mass
Calculate m/z
640.142825
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)
KJWWXDAOVGVYQG-JYTUTVMXSA-N
InChi (Click to copy)
InChI=1S/C31H28O15/c1-42-29-18(35)11-19-22(24(29)38)25(39)30(28(44-19)14-5-8-16(33)17(34)10-14)46-31-27(41)26(40)23(37)20(45-31)12-43-21(36)9-4-13-2-6-15(32)7-3-13/h2-11,20,23,26-27,31-35,37-38,40-41H,12H2,1H3/b9-4+/t20-,23-,26+,27-,31+/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)=CC=3)=O)O2)C(=O)C2C(O)=C(OC)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FECGS0055
PubChem CID
100978780

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 536.99
Topological Polar Surface Area 248.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 4.06
Molar Refractivity 159.70

Admin

Created at
-
Updated at
21st Dec 2021