Structure Database (LMSD)

Common Name
Limocitrol 3-glucoside
Systematic Name
Synonyms
LM ID
LMPK12113320
Formula
C24H26O14
Exact Mass
Calculate m/z
538.13226
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)
PRBUAZIWXABBBW-BFECWXROSA-N
InChi (Click to copy)
InChI=1S/C24H26O14/c1-33-10-6-8(4-5-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3/t11-,13-,16+,17-,24+/m1/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FGCGL0001
PubChem CID
5319025

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 443.56
Topological Polar Surface Area 220.04
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.40
Molar Refractivity 130.12

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Created at
-
Updated at
19th Oct 2021