Structure Database (LMSD)

Common Name
Isomollupentin 7,4'-dimethyl ether 2''-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111022
Formula
C28H32O14
Exact Mass
Calculate m/z
592.17921
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)
URIBFXWZIUKTHQ-CKCINJCHSA-N
InChi (Click to copy)
InChI=1S/C28H32O14/c1-37-12-5-3-11(4-6-12)15-7-13(30)19-17(40-15)8-16(38-2)20(23(19)34)26-27(21(32)14(31)10-39-26)42-28-25(36)24(35)22(33)18(9-29)41-28/h3-8,14,18,21-22,24-29,31-36H,9-10H2,1-2H3/t14-,18+,21-,22+,24-,25+,26-,27+,28-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=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
FL3FCBCS0004
PubChem CID
101428269

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 500.40
Topological Polar Surface Area 222.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.92
Molar Refractivity 147.22

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Created at
-
Updated at
23rd Dec 2021