Structure Database (LMSD)

Common Name
Irisolidone 7-O-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12050380
Formula
C23H24O10
Exact Mass
Calculate m/z
460.13695
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)
QIVQYZQSCDDJSH-AYJIAUCWSA-N
InChi (Click to copy)
InChI=1S/C23H24O10/c1-10-17(24)20(27)21(28)23(32-10)33-15-8-14-16(19(26)22(15)30-3)18(25)13(9-31-14)11-4-6-12(29-2)7-5-11/h4-10,17,20-21,23-24,26-28H,1-3H3/t10-,17-,20+,21+,23-/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(OC)=C(O)C2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAEAGS0009
PubChem CID
44257349

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 391.10
Topological Polar Surface Area 150.12
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 3.72
Molar Refractivity 118.34

Admin

Created at
-
Updated at
18th Oct 2021