Structure Database (LMSD)

Common Name
Macrocarposide
Systematic Name
Synonyms
LM ID
LMPK12050478
Formula
C21H22O11
Exact Mass
Calculate m/z
450.116215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CGRZFWSCUINYCK-FSXLRKKZSA-N
InChi (Click to copy)
InChI=1S/C21H22O11/c22-5-13-17(27)19(29)20(30)21(32-13)14-11(25)4-12-15(18(14)28)16(26)9(6-31-12)8-2-1-7(23)3-10(8)24/h1-4,9,13,17,19-25,27-30H,5-6H2/t9?,13-,17-,19+,20-,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OCC(C3C(O)=CC(O)=CC=3)C(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FLIBALCS0001
PubChem CID
44257385

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 378.83
Topological Polar Surface Area 201.51
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 1.10
Molar Refractivity 107.86

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Created at
-
Updated at
18th Oct 2021