Structure Database (LMSD)

Common Name
Epimedoside D
Systematic Name
Synonyms
LM ID
LMPK12111717
Formula
C37H46O19
Exact Mass
Calculate m/z
794.263335
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)
FZHKFLMLBFFDJD-DSYGWBIESA-N
InChi (Click to copy)
InChI=1S/C37H46O19/c1-13(2)4-9-17-20(52-36-30(49)28(47)25(44)21(11-38)53-36)10-18(40)22-26(45)33(31(54-32(17)22)15-5-7-16(39)8-6-15)55-37-34(24(43)19(41)12-50-37)56-35-29(48)27(46)23(42)14(3)51-35/h4-8,10,14,19,21,23-25,27-30,34-44,46-49H,9,11-12H2,1-3H3/t14-,19+,21+,23-,24-,25+,27+,28-,29+,30+,34+,35-,36+,37-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C/C=C(/C)\C)C2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)CO3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGI0009
PubChem CID
44258789

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 685.05
Topological Polar Surface Area 314.33
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 3.71
Molar Refractivity 196.65

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Created at
-
Updated at
9th Jan 2022