Structure Database (LMSD)

Common Name
Isorhamnetin 3-[6''-(2-(E)-butenoyl)-glucoside]
Systematic Name
Synonyms
LM ID
LMPK12110590
Formula
C26H26O13
Exact Mass
Calculate m/z
546.137345
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)
YBZTUOCLPWXKIW-MOAIGJCLSA-N
InChi (Click to copy)
InChI=1S/C26H26O13/c1-3-4-18(30)36-10-17-20(31)22(33)23(34)26(38-17)39-25-21(32)19-14(29)8-12(27)9-16(19)37-24(25)11-5-6-13(28)15(7-11)35-2/h3-9,17,20,22-23,26-29,31,33-34H,10H2,1-2H3/b4-3+/t17-,20-,22+,23-,26+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGL0036
PubChem CID
44258023

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 464.09
Topological Polar Surface Area 207.65
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 3.51
Molar Refractivity 135.71

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Created at
-
Updated at
3rd Jan 2022