Structure Database (LMSD)

Common Name
Isohemsleyanoside
Systematic Name
Synonyms
LM ID
LMPK12110269
Formula
C26H28O13
Exact Mass
Calculate m/z
548.152996
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)
JEOBVEQBMPYHAJ-KWYRVQHRSA-N
InChi (Click to copy)
InChI=1S/C26H28O13/c1-9-19(31)21(33)23(35)26(37-9)39-16-8-36-25(22(34)20(16)32)18-13(29)6-12(28)17-14(30)7-15(38-24(17)18)10-2-4-11(27)5-3-10/h2-7,9,16,19-23,25-29,31-35H,8H2,1H3/t9-,16-,19-,20-,21+,22+,23+,25-,26-/m0/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=CC(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=2O1

Other Databases

METABOLOMICS ID
FL3FAACS0079
PubChem CID
44257725

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
9th Jan 2022