Structure Database (LMSD)

O OH HO HO OH O HO OH OH HO O O OH O
Common Name
Isomollupentin 4'-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110309
Formula
C26H28O14
Exact Mass
Calculate m/z
564.14791
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)
RTCCQGYJNSZWSM-BZKDNJNFSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c27-7-16-20(32)22(34)24(36)26(40-16)38-10-3-1-9(2-4-10)14-5-11(28)17-15(39-14)6-12(29)18(21(17)33)25-23(35)19(31)13(30)8-37-25/h1-6,13,16,19-20,22-27,29-36H,7-8H2/t13-,16+,19-,20+,22-,23+,24+,25-,26+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO1)O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FAADS0024
PubChem CID
44257765

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 1.96
Molar Refractivity 137.54

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Created at
-
Updated at
23rd Dec 2021