Structure Database (LMSD)

Systematic Name
5,7,4'-Trihydroxyflavonone 4'-O-xylosylglucoside
Synonyms
LM ID
LMPK12140252
Formula
C26H30O14
Exact Mass
Calculate m/z
566.16356
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ZGHVWJMNRMPONB-JVZUOOBWSA-N
InChi (Click to copy)
InChI=1S/C26H30O14/c27-8-18-24(40-25-22(34)20(32)15(31)9-36-25)21(33)23(35)26(39-18)37-12-3-1-10(2-4-12)16-7-14(30)19-13(29)5-11(28)6-17(19)38-16/h1-6,15-16,18,20-29,31-35H,7-9H2/t15-,16?,18-,20+,21-,22-,23-,24-,25+,26-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)CO5)[C@@H](CO)O4)=CC=3)CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL2FAAGS0018
PubChem CID
42607916

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 479.34
Topological Polar Surface Area 231.27
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 1.59
Molar Refractivity 135.14

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Created at
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Updated at
28th Sep 2021