Structure Database (LMSD)

Common Name
Prunetin 8-C-glucoside
Systematic Name
Synonyms
LM ID
LMPK12050348
Formula
C22H22O10
Exact Mass
Calculate m/z
446.1213
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
FKERMUTWRDCMCE-LWMOOPSISA-N
InChi (Click to copy)
InChI=1S/C22H22O10/c1-30-13-6-12(25)15-17(26)11(9-2-4-10(24)5-3-9)8-31-21(15)16(13)22-20(29)19(28)18(27)14(7-23)32-22/h2-6,8,14,18-20,22-25,27-29H,7H2,1H3/t14-,18-,19+,20-,22+/m1/s1
SMILES (Click to copy)
C1(OC)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC=C(C3C=CC(O)=CC=3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FLIACACS0001
PubChem CID
101270820

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 373.80
Topological Polar Surface Area 172.12
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 2.72
Molar Refractivity 113.17

Admin

Created at
-
Updated at
18th Oct 2021