Structure Database (LMSD)

Common Name
Jaceidin 7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112930
Formula
C24H26O12
Exact Mass
Calculate m/z
506.14243
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)
YZUPYJKFJGOCCI-IMMFBNOUSA-N
InChi (Click to copy)
InChI=1S/C24H26O12/c1-9-16(26)19(29)20(30)24(34-9)36-14-8-13-15(17(27)22(14)32-3)18(28)23(33-4)21(35-13)10-5-6-11(25)12(7-10)31-2/h5-9,16,19-20,24-27,29-30H,1-4H3/t9-,16-,19+,20+,24-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FECGS0026
PubChem CID
44259820

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 425.98
Topological Polar Surface Area 179.58
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 12
logP 3.44
Molar Refractivity 126.56

Admin

Created at
-
Updated at
19th Nov 2021