Structure Database (LMSD)

Common Name
Chrysosplenoside A
Systematic Name
Synonyms
LM ID
LMPK12112512
Formula
C24H26O13
Exact Mass
Calculate m/z
522.137345
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)
UYJTVQRUQFFUCY-FKYCOBHJSA-N
InChi (Click to copy)
InChI=1S/C24H26O13/c1-32-9-4-12(27)17-15(5-9)35-22(23(34-3)19(17)29)10-6-11(26)14(33-2)7-13(10)36-24-21(31)20(30)18(28)16(8-25)37-24/h4-7,16,18,20-21,24-28,30-31H,8H2,1-3H3/t16-,18-,20+,21-,24-/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC(OC)=C(O)C=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FALGS0002
PubChem CID
44259514

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 434.77
Topological Polar Surface Area 199.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.69
Molar Refractivity 128.46

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Created at
-
Updated at
28th Nov 2021