Structure Database (LMSD)

Common Name
Adunctin A
Systematic Name
Synonyms
LM ID
LMPK12120505
Formula
C26H32O4
Exact Mass
Calculate m/z
408.23006
Status
Curated
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)
GEIUOIVVQIIHRQ-SYCQMTRVSA-N
InChi (Click to copy)
InChI=1S/C26H32O4/c1-18(2)26(14-12-19(3)13-15-26)30-24-17-21(29-4)16-23(28)25(24)22(27)11-10-20-8-6-5-7-9-20/h5-9,12,14,16-19,28H,10-11,13,15H2,1-4H3/t19?,26-/m0/s1
SMILES (Click to copy)
C1C(OC)=CC(O[C@@]2(C(C)C)C=CC(C)CC2)=C(C(=O)CCC2C=CC=CC=2)C=1O

Other Databases

METABOLOMICS ID
FL1DA9NR0007
PubChem CID
42607686

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 413.52
Topological Polar Surface Area 55.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.26
Molar Refractivity 120.00

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Updated at
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