Structure Database (LMSD)

Common Name
Tomentin 4'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112921
Formula
C23H24O13
Exact Mass
Calculate m/z
508.121695
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)
NIIDOYXMFLHZOS-ZZZLWRASSA-N
InChi (Click to copy)
InChI=1S/C23H24O13/c1-32-12-6-11-14(17(28)15(12)26)18(29)22(33-2)21(34-11)8-3-4-10(9(25)5-8)35-23-20(31)19(30)16(27)13(7-24)36-23/h3-6,13,16,19-20,23-28,30-31H,7H2,1-2H3/t13-,16-,19+,20-,23-/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=C(OC)C(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL5FECGS0017
PubChem CID
44259811

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 417.47
Topological Polar Surface Area 210.81
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.39
Molar Refractivity 123.57

Admin

Created at
-
Updated at
21st Dec 2021