Structure Database (LMSD)

Common Name
Hemsleyanoside
Systematic Name
Synonyms
  • Isomollupentin 4''-O-rhamnoside
LM ID
LMPK12110266
Formula
C26H28O13
Exact Mass
Calculate m/z
548.152995
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
GCKNVFKQNYXTNU-HGQADDBOSA-N
InChi (Click to copy)
InChI=1S/C26H28O13/c1-9-19(30)22(33)24(35)26(37-9)39-16-8-36-25(23(34)20(16)31)18-13(29)7-15-17(21(18)32)12(28)6-14(38-15)10-2-4-11(27)5-3-10/h2-7,9,16,19-20,22-27,29-35H,8H2,1H3/t9-,16-,19-,20-,22+,23+,24+,25-,26-/m0/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)CO3)C(O)=CC=2O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL3FAACS0076
PubChem CID
44257722

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 457.01
Topological Polar Surface Area 223.88
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 3.06
Molar Refractivity 135.54

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Created at
-
Updated at
28th Nov 2021