Structure Database (LMSD)

Common Name
Adunctin C
Systematic Name
Synonyms
LM ID
LMPK12120507
Formula
C26H30O4
Exact Mass
Calculate m/z
406.21441
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)
NVHLTNASIPVGQS-AFMDSPMNSA-N
InChi (Click to copy)
InChI=1S/C26H30O4/c1-17(2)19-11-13-26(14-12-19)16-20-23(29-3)15-22(28)24(25(20)30-26)21(27)10-9-18-7-5-4-6-8-18/h4-8,11,13,15,17,19,28H,9-10,12,14,16H2,1-3H3/t19-,26+/m0/s1
SMILES (Click to copy)
C1C(OC)=C2C[C@]3(C=C[C@H](C(C)C)CC3)OC2=C(C(=O)CCC2C=CC=CC=2)C=1O

Other Databases

CHEBI ID
186476
METABOLOMICS ID
FL1DA9NR0009
PubChem CID
42607688

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 5.80
Molar Refractivity 118.03

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Updated at
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