Structure Database (LMSD)

Common Name
Chrysosplenoside E
Systematic Name
Synonyms
LM ID
LMPK12112513
Formula
C25H28O13
Exact Mass
Calculate m/z
536.152995
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)
CWMJIRNVYCGZQQ-RYSRFRILSA-N
InChi (Click to copy)
InChI=1S/C25H28O13/c1-32-10-5-12(27)18-16(6-10)36-23(24(35-4)20(18)29)11-7-14(33-2)15(34-3)8-13(11)37-25-22(31)21(30)19(28)17(9-26)38-25/h5-8,17,19,21-22,25-28,30-31H,9H2,1-4H3/t17-,19-,21+,22-,25-/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(OC)C=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FALGS0003
PubChem CID
44259515

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 452.07
Topological Polar Surface Area 188.81
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 3.00
Molar Refractivity 133.35

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Created at
-
Updated at
3rd Jan 2022