Structure Database (LMSD)

Common Name
Eupatolitin 3-apioside
Systematic Name
Synonyms
LM ID
LMPK12112924
Formula
C22H22O12
Exact Mass
Calculate m/z
478.11113
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)
OEAMGGHFQBSAKZ-FDFHNCONSA-N
InChi (Click to copy)
InChI=1S/C22H22O12/c1-30-13-6-12-14(15(26)18(13)31-2)16(27)19(34-21-20(28)22(29,7-23)8-32-21)17(33-12)9-3-4-10(24)11(25)5-9/h3-6,20-21,23-26,28-29H,7-8H2,1-2H3/t20-,21-,22+/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@](CO)(O)CO3)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FECGS0020
PubChem CID
44259814

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 391.38
Topological Polar Surface Area 190.58
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.74
Molar Refractivity 117.05

Admin

Created at
-
Updated at
6th Apr 2022