Structure Database (LMSD)

Common Name
Patuletin 3-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112903
Formula
C24H24O14
Exact Mass
Calculate m/z
536.11661
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)
UZMXXPUWSOLRLS-ZWOIFGKBSA-N
InChi (Click to copy)
InChI=1S/C24H24O14/c1-8(25)35-7-14-16(29)19(32)20(33)24(37-14)38-23-18(31)15-13(6-12(28)22(34-2)17(15)30)36-21(23)9-3-4-10(26)11(27)5-9/h3-6,14,16,19-20,24,26-30,32-33H,7H2,1-2H3/t14-,16-,19+,20-,24+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O3)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FECGL0014
PubChem CID
44259793

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 440.92
Topological Polar Surface Area 227.88
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.66
Molar Refractivity 128.23

Admin

Created at
-
Updated at
21st Dec 2021