Structure Database (LMSD)

Common Name
Epimedoside
Systematic Name
Synonyms
LM ID
LMPK12112021
Formula
C37H44O17
Exact Mass
Calculate m/z
760.257855
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)
ZRGOVKQDBSFQIU-RDYCXQFPSA-N
InChi (Click to copy)
InChI=1S/C37H44O17/c1-15(2)7-12-21-22(40)13-23(41)25-27(43)34(32(52-33(21)25)19-8-10-20(47-6)11-9-19)53-37-30(46)35(31(16(3)49-37)50-18(5)39)54-36-29(45)28(44)26(42)24(51-36)14-48-17(4)38/h7-11,13,16,24,26,28-31,35-37,40-42,44-46H,12,14H2,1-6H3/t16-,24+,26+,28-,29+,30+,31-,35-,36-,37-/m0/s1
SMILES (Click to copy)
C1(O)=C(C/C=C(/C)\C)C2OC(C3C=CC(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O4)[C@@H](OC(C)=O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FABGI0019
PubChem CID
10327790

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 5
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 674.55
Topological Polar Surface Area 254.48
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 17
logP 5.61
Molar Refractivity 191.37

Admin

Created at
-
Updated at
9th Jan 2022