Structure Database (LMSD)

O OH H H OH O O
Common Name
Adunctin E
Systematic Name
Synonyms
LM ID
LMPK12120509
Formula
C26H32O5
Exact Mass
Calculate m/z
424.224975
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
OQZVJZANQOAJDB-DHGXCEOKSA-N
InChi (Click to copy)
InChI=1S/C26H32O5/c1-15(2)17-12-13-26(3,29)25-21(17)23-20(30-4)14-19(28)22(24(23)31-25)18(27)11-10-16-8-6-5-7-9-16/h5-9,14-15,17,21,25,28-29H,10-13H2,1-4H3/t17-,21+,25-,26+/m1/s1
SMILES (Click to copy)
C1C(CCC(=O)C2C(O)=CC(OC)=C3[C@]4([H])[C@@H](C(C)C)CC[C@@](O)(C)[C@]4([H])OC=23)=CC=CC=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1DA9NR0011
PubChem CID
42607690

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 412.59
Topological Polar Surface Area 78.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.45
Molar Refractivity 120.12

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Updated at
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