Structure Database (LMSD)

Common Name
Cassiaoccidentalin C
Systematic Name
Synonyms
  • 6-C-(6-Deoxy-ribo-hexos-3-ulosyl)diomestin 2''-O-rhamnoside
LM ID
LMPK12110808
Formula
C28H30O14
Exact Mass
Calculate m/z
590.16356
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)
CIQAFMGHGPCUFZ-HRGQEHQDSA-N
InChi (Click to copy)
InChI=1S/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-16(41-17)11-4-5-15(38-3)12(29)6-11/h4-10,20-21,23,25-29,31-35,37H,1-3H3/t9-,10+,20+,21-,23-,25-,26+,27-,28+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(OC)=C(O)C=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)C(=O)[C@H](O)[C@@H](C)O3)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FAECS0008
PubChem CID
44258219

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 497.76
Topological Polar Surface Area 229.95
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 3.38
Molar Refractivity 145.20

Admin

Created at
-
Updated at
6th Jan 2022