Structure Database (LMSD)

Common Name
Patuletin 3-(2''-feruloylglucosyl)-(1->6)-[apiosyl-(1->2)-glucoside]
Systematic Name
Synonyms
  • Quercetagetin 6-methyl ether 3-(2''-feruloylglucosyl)-(1->6)-[apiosyl-(1->2)-glucoside]
LM ID
LMPK12112963
Formula
C43H48O25
Exact Mass
Calculate m/z
964.248475
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)
VSMDAOFJZBLZOB-JFGFUAGISA-N
InChi (Click to copy)
InChI=1S/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58,14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11,24-25,28-29,32-33,37-42,44-49,51-53,55-58H,12-15H2,1-2H3/b8-4+/t24-,25-,28-,29-,32+,33+,37-,38-,39+,40-,41+,42+,43-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@](CO)(O)CO3)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](OC(/C=C/C4C=CC(O)=C(OC)C=4)=O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)C(=O)C2C(O)=C(OC)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FECGS0059
PubChem CID
101714006

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 7
Aromatic Rings 4
Rotatable Bonds 16
Van der Waals Molecular Volume 807.77
Topological Polar Surface Area 399.55
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 25
logP 3.50
Molar Refractivity 231.10

Admin

Created at
-
Updated at
2nd Jan 2022