Structure Database (LMSD)

Common Name
Molludistin 2''-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110982
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
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)
CPIREPOOOYJSLH-SMKSFKSNSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-37-16-7-13(31)18-12(30)6-15(10-2-4-11(29)5-3-10)39-24(18)19(16)25-26(20(33)14(32)9-38-25)41-27-23(36)22(35)21(34)17(8-28)40-27/h2-7,14,17,20-23,25-29,31-36H,8-9H2,1H3/t14-,17+,20-,21+,22-,23+,25-,26+,27-/m0/s1
SMILES (Click to copy)
C1(OC)=C([C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@@H](O)CO2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FCACS0013
PubChem CID
101422755

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.62
Molar Refractivity 142.33

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Created at
-
Updated at
27th Sep 2021