Structure Database (LMSD)

Common Name
Azaleatin 3-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12112545
Formula
C22H20O13
Exact Mass
Calculate m/z
492.090395
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)
MCCCCNNUPFVKQQ-NTKSAMNMSA-N
InChi (Click to copy)
InChI=1S/C22H20O13/c1-32-11-5-8(23)6-12-13(11)14(26)19(18(33-12)7-2-3-9(24)10(25)4-7)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C(=O)C=2C(OC)=C1

Other Databases

METABOLOMICS ID
FL5FBCGS0002
PubChem CID
44259532
NP-MRD ID(NMR)
NP0053585

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 397.53
Topological Polar Surface Area 218.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.19
Molar Refractivity 117.08

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Created at
-
Updated at
3rd Nov 2021