Structure Database (LMSD)

Common Name
Hexandraside F
Systematic Name
Synonyms
  • Epimedin A1
LM ID
LMPK12112014
Formula
C39H50O20
Exact Mass
Calculate m/z
838.28955
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)
NLVBYGTTYRFJKH-YFNAFYFCSA-N
InChi (Click to copy)
InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-30(49)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)36(33(57-34(18)23)16-6-8-17(52-4)9-7-16)59-39-32(51)35(24(43)15(3)53-39)58-38-31(50)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,35,37-45,47-51H,10,12-13H2,1-4H3/t15-,21+,22+,24-,25+,26+,28-,29-,30+,31+,32+,35+,37+,38-,39-/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](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FABGI0012
PubChem CID
92043273

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 6
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 728.44
Topological Polar Surface Area 323.56
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 20
logP 3.66
Molar Refractivity 208.05

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Created at
-
Updated at
7th Jan 2022