Structure Database (LMSD)

Common Name
Butein 4'-arabinosyl-(1->4)-galactoside
Systematic Name
Synonyms
LM ID
LMPK12120103
Formula
Exact Mass
Calculate m/z
566.16356
Status
Active

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
UEBCNBNOYVLOPQ-SLVOMXBGSA-N
InChi (Click to copy)
InChI=1S/C26H30O14/c27-9-19-24(40-25-22(35)20(33)18(32)10-37-25)21(34)23(36)26(39-19)38-12-3-4-13(16(30)8-12)14(28)5-1-11-2-6-15(29)17(31)7-11/h1-8,18-27,29-36H,9-10H2/b5-1+/t18-,19+,20-,21+,22+,23+,24-,25-,26+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)CO3)[C@@H](CO)O2)C=CC(C(=O)/C=C/C2C=CC(O)=C(O)C=2)=C(O)C=1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 489.06
Topological Polar Surface Area 240.20
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 1.49
Molar Refractivity 137.85

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Created at
-
Updated at
5th Oct 2021