Structure Database (LMSD)

Systematic Name
5,2'-Dihydroxy-7,8,6'-trimethoxyflavanone 2'-O-glucuronide
Synonyms
LM ID
LMPK12140641
Formula
C24H26O13
Exact Mass
Calculate m/z
522.137345
Status
Curated
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)
YFJFVYFDSGLIGK-ZGDVWDTRSA-N
InChi (Click to copy)
InChI=1S/C24H26O13/c1-32-11-5-4-6-12(36-24-19(29)17(27)18(28)22(37-24)23(30)31)16(11)13-7-9(25)15-10(26)8-14(33-2)20(34-3)21(15)35-13/h4-6,8,13,17-19,22,24,26-29H,7H2,1-3H3,(H,30,31)/t13-,17-,18-,19+,22-,24+/m0/s1
SMILES (Click to copy)
C12C(OC)=C(OC)C=C(O)C=1C(=O)C[C@@H](C1C(OC)=CC=CC=1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O1)O2

Other Databases

METABOLOMICS ID
FL2FF8GS0001
PubChem CID
13889016

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 445.67
Topological Polar Surface Area 194.81
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 1.83
Molar Refractivity 124.03

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Created at
-
Updated at
26th Oct 2021