Structure Database (LMSD)

Common Name
Asebotin
Systematic Name
Synonyms
LM ID
LMPK12120542
Formula
C22H26O10
Exact Mass
Calculate m/z
450.1526
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
PQCIBORQLVRFMR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H26O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-3,5-6,8-9,17,19-24,26-29H,4,7,10H2,1H3
SMILES (Click to copy)
C1(OC)C=C(O)C(C(=O)CCC2C=CC(O)=CC=2)=C(OC2OC(CO)C(O)C(O)C2O)C=1

Other Databases

METABOLOMICS ID
FL1DCAGS0001
PubChem CID
12308643

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 399.70
Topological Polar Surface Area 168.21
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 1.82
Molar Refractivity 112.86

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Updated at
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