Structure Database (LMSD)

Common Name
Isookaninrhamnoside
Systematic Name
Synonyms
LM ID
LMPK12140093
Formula
C21H22O10
Exact Mass
Calculate m/z
434.1213
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)
OKMZUJIPFVMESH-MRVLZWFKSA-N
InChi (Click to copy)
InChI=1S/C21H22O10/c1-8-16(25)18(27)19(28)21(29-8)31-14-5-3-10-12(23)7-15(30-20(10)17(14)26)9-2-4-11(22)13(24)6-9/h2-6,8,15-16,18-19,21-22,24-28H,7H2,1H3/t8-,15?,16-,18+,19+,21-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=C(O)C2OC(C3C=C(O)C(O)=CC=3)CC(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL2F3CGS0002
PubChem CID
42607834

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 370.04
Topological Polar Surface Area 170.28
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 2.15
Molar Refractivity 105.74

Admin

Created at
-
Updated at
26th Oct 2021