Structure Database (LMSD)

Common Name
Isomollupentin 2''-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110246
Formula
C26H28O14
Exact Mass
Calculate m/z
564.14791
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)
LOCBOCXGFMHGIJ-XAYOXWHSSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c27-7-16-20(33)22(35)23(36)26(39-16)40-25-19(32)13(31)8-37-24(25)18-12(30)6-15-17(21(18)34)11(29)5-14(38-15)9-1-3-10(28)4-2-9/h1-6,13,16,19-20,22-28,30-36H,7-8H2/t13-,16+,19-,20+,22-,23+,24-,25+,26-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO1)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FAACS0053
PubChem CID
101422351

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 465.80
Topological Polar Surface Area 244.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 2.32
Molar Refractivity 137.45

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Created at
-
Updated at
23rd Dec 2021