Structure Database (LMSD)

Common Name
Tricetin 6-C-glucoside-8-C-arabinoside
Systematic Name
Synonyms
LM ID
LMPK12110834
Formula
C26H28O16
Exact Mass
Calculate m/z
596.13774
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

Biological Context

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
WNQIHQHYQRFXDF-RWSKEOFRSA-N
InChi (Click to copy)
InChI=1S/C26H28O16/c27-4-12-18(34)21(37)23(39)26(42-12)14-19(35)13-7(28)3-11(6-1-8(29)16(32)9(30)2-6)41-24(13)15(20(14)36)25-22(38)17(33)10(31)5-40-25/h1-3,10,12,17-18,21-23,25-27,29-39H,4-5H2/t10-,12+,17-,18+,21-,22+,23+,25-,26-/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2)C2OC(C3C=C(O)C(O)=C(O)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FAGCS0003
PubChem CID
102145601

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 483.38
Topological Polar Surface Area 295.57
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 16
logP 1.13
Molar Refractivity 140.35

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Created at
-
Updated at
3rd Jan 2022