Structure Database (LMSD)

Common Name
Kurzichalcolactone
Systematic Name
Synonyms
LM ID
LMPK12120207
Formula
C32H30O7
Exact Mass
Calculate m/z
526.199155
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)
GHCSEVTXYYGHAC-XWUXPZLFSA-N
InChi (Click to copy)
InChI=1S/C32H30O7/c33-25(15-14-21-8-3-1-4-9-21)30-26(34)19-27-29(31(30)36)23-18-24(12-7-13-28(35)38-27)39-32(37,20-23)17-16-22-10-5-2-6-11-22/h1-6,8-11,14-17,19,23-24,34,36-37H,7,12-13,18,20H2/b15-14+,17-16?
SMILES (Click to copy)
C12CCCC(=O)OC3C=C(O)C(C(/C=C/C4C=CC=CC=4)=O)=C(O)C=3C(C1)CC(C=CC1C=CC=CC=1)(O)O2

Other Databases

CHEBI ID
185200
METABOLOMICS ID
FL1CA9NC0001
PubChem CID
42607590

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 494.87
Topological Polar Surface Area 117.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 6.32
Molar Refractivity 147.36

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Updated at
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