Structure Database (LMSD)

Common Name
Epimedin B
Systematic Name
Synonyms
LM ID
LMPK12112011
Formula
C38H48O19
Exact Mass
Calculate m/z
808.278985
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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/
Epimedium (#63350)
Magnoliopsida (#3398)
Optimization for quantitative determination of four flavonoids in Epimedium by capillary zone electrophoresis coupled with diode array detection using central composite design.,
J Chromatogr A, 2006
Pubmed ID: 16337210

String Representations

InChiKey (Click to copy)
OCZZCFAOOWZSRX-LRHLXKJSSA-N
InChi (Click to copy)
InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1-4H3/t15-,20+,22+,24-,25-,26+,28-,29+,30+,31+,35+,36-,37+,38-/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(OC)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
169048
METABOLOMICS ID
FL5FABGI0009
PubChem CID
5748393

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 702.35
Topological Polar Surface Area 303.33
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 4.01
Molar Refractivity 201.53

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Created at
-
Updated at
2nd Jun 2021