Structure Database (LMSD)

Common Name
Leptosidin 6-xylosyl-(1->4)-arabinoside
Systematic Name
6,3',4'-Trihydroxy-7-methoxyaurone 6-xylosyl-(1->4)-arabinoside
Synonyms
LM ID
LMPK12130016
Formula
C26H28O14
Exact Mass
Calculate m/z
564.147911
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cyperus (#4610)
Magnoliopsida (#3398)
A new aurone from the leaves of Cyperus scariosus.
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
YUTYUSSICQFWIC-WJYBKPAFSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c1-35-24-15(5-3-11-18(30)16(38-23(11)24)7-10-2-4-12(27)13(28)6-10)39-26-22(34)20(32)17(9-37-26)40-25-21(33)19(31)14(29)8-36-25/h2-7,14,17,19-22,25-29,31-34H,8-9H2,1H3/t14-,17+,19+,20+,21-,22-,25+,26+/m1/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C(OC)=C(O[C@@H]1OC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)C=C2

Other Databases

METABOLOMICS ID
FL1A3CGS0008
PubChem CID
42607751

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 476.70
Topological Polar Surface Area 220.27
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 1.86
Molar Refractivity 135.79

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Created at
-
Updated at
18th Jun 2024