Structure Database (LMSD)

OH O OH O HO HO OH HO O O O
Common Name
Leptosin
Systematic Name
Synonyms
LM ID
LMPK12130015
Formula
C22H22O11
Exact Mass
Calculate m/z
462.116215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

String Representations

InChiKey (Click to copy)
NXOKVARAWXQHGX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-30-21-13(32-22-19(29)18(28)17(27)15(8-23)33-22)5-3-10-16(26)14(31-20(10)21)7-9-2-4-11(24)12(25)6-9/h2-7,15,17-19,22-25,27-29H,8H2,1H3
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C(OC)=C(OC1OC(CO)C(O)C(O)C1O)C=C2

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1A3CGS0007
PubChem CID
42607750

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 393.49
Topological Polar Surface Area 179.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 1.62
Molar Refractivity 113.15

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Created at
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Updated at
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