Structure Database (LMSD)

Common Name
Adunctin B
Systematic Name
Synonyms
LM ID
LMPK12120506
Formula
C26H30O4
Exact Mass
Calculate m/z
406.21441
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)
HQPBWCKPGXUXIH-DGUDUIIESA-N
InChi (Click to copy)
InChI=1S/C26H30O4/c1-16(2)18-12-13-26(3)19(14-18)23-22(29-4)15-21(28)24(25(23)30-26)20(27)11-10-17-8-6-5-7-9-17/h5-9,12-13,15-16,18-19,28H,10-11,14H2,1-4H3/t18-,19-,26-/m0/s1
SMILES (Click to copy)
C1C(OC)=C2[C@]3([H])C[C@@H](C(C)C)C=C[C@]3(C)OC2=C(C(=O)CCC2C=CC=CC=2)C=1O

Other Databases

CHEBI ID
187501
METABOLOMICS ID
FL1DA9NR0008
PubChem CID
42607687

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 401.16
Topological Polar Surface Area 57.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.97
Molar Refractivity 118.12

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Updated at
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