Structure Database (LMSD)

Common Name
Isoembigenin
Systematic Name
Synonyms
LM ID
LMPK12111020
Formula
C23H24O10
Exact Mass
Calculate m/z
460.13695
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
WVIGZMYXVSPZIR-CKSGFJDPSA-N
InChi (Click to copy)
InChI=1S/C23H24O10/c1-30-11-5-3-10(4-6-11)14-7-12(25)17-13(26)8-15(31-2)18(22(17)32-14)23-21(29)20(28)19(27)16(9-24)33-23/h3-8,16,19-21,23-24,26-29H,9H2,1-2H3/t16-,19-,20+,21-,23+/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(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FCBCS0002
PubChem CID
14630653

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 161.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 3.03
Molar Refractivity 118.06

Admin

Created at
-
Updated at
11th Jan 2022