Structure Database (LMSD)

Common Name
Lagotiside
Systematic Name
Synonyms
LM ID
LMPK12111637
Formula
C23H24O12
Exact Mass
Calculate m/z
492.126781
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
YJVIBQPIETZRSU-MQEWLLHDSA-N
InChi (Click to copy)
InChI=1S/C23H24O12/c1-31-10-3-9(4-11(5-10)32-2)22-20(29)18(27)16-13(25)6-12(7-14(16)34-22)33-23-21(30)19(28)17(26)15(8-24)35-23/h3-7,15,17,19,21,23-26,28-30H,8H2,1-2H3/t15-,17-,19+,21-,23-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(OC)C=C(OC)C=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FA9GS0005
PubChem CID
44258727

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 408.68
Topological Polar Surface Area 190.58
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.68
Molar Refractivity 121.91

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Created at
-
Updated at
1st Dec 2021