Structure Database (LMSD)

Common Name
Hexandraside E
Systematic Name
3,4',5,7-Tetrahydroxy-8-(3-methyl-2-butenyl)flavone 3,7-diglucoside
Synonyms
  • Noranhydroicaritin 3,7-diglucoside
LM ID
LMPK12111715
Formula
C32H38O16
Exact Mass
Calculate m/z
678.21599
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)
SLUGZPRLJCECEX-ZWSGDWEDSA-N
InChi (Click to copy)
InChI=1S/C32H38O16/c1-12(2)3-8-15-17(44-31-26(42)24(40)21(37)18(10-33)45-31)9-16(36)20-23(39)30(28(47-29(15)20)13-4-6-14(35)7-5-13)48-32-27(43)25(41)22(38)19(11-34)46-32/h3-7,9,18-19,21-22,24-27,31-38,40-43H,8,10-11H2,1-2H3/t18-,19-,21-,22-,24+,25+,26-,27-,31-,32+/m1/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](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGI0007
PubChem CID
15126644

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 584.54
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 3.07
Molar Refractivity 169.38

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Created at
-
Updated at
23rd Sep 2021