Structure Database (LMSD)

Common Name
Cassiaoccidentalin A
Systematic Name
Synonyms
LM ID
LMPK12110268
Formula
C27H28O13
Exact Mass
Calculate m/z
560.152995
Status
Active
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)
KCQFNIYRJNSNLG-DNKXFODESA-N
InChi (Click to copy)
InChI=1S/C27H28O13/c1-9-20(32)23(35)26(40-27-24(36)22(34)19(31)10(2)38-27)25(37-9)18-14(30)8-16-17(21(18)33)13(29)7-15(39-16)11-3-5-12(28)6-4-11/h3-10,19-20,22,24-28,30-34,36H,1-2H3/t9-,10+,19+,20-,22-,24-,25+,26-,27+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=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
FL3FAACS0078
PubChem CID
45359978

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 471.67
Topological Polar Surface Area 220.72
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 3.37
Molar Refractivity 138.65

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Created at
-
Updated at
9th Jan 2022