Structure Database (LMSD)

Common Name
Cassiaoccidentalin B
Systematic Name
Synonyms
LM ID
LMPK12110522
Formula
C27H28O14
Exact Mass
Calculate m/z
576.14791
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)
WGIMZJFXUGTVFX-RUYCBFJTSA-N
InChi (Click to copy)
InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19-20,22,24-29,31-35,37H,1-2H3/t8-,9-,19-,20-,22+,24+,25+,26-,27-/m0/s1
SMILES (Click to copy)
C1(C2C=CC(O)=C(O)C=2)=CC(=O)C2C(O)=C([C@]3([H])[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

CHEBI ID
70205
METABOLOMICS ID
FL3FACCS0054
PubChem CID
70698280

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 480.46
Topological Polar Surface Area 240.95
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 3.08
Molar Refractivity 140.31

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Created at
-
Updated at
23rd Dec 2021