Structure Database (LMSD)

Common Name
Cornudentanone
Systematic Name
1-[(5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl]dodecyl acetate
Synonyms
  • AC1L9DBE
  • C10320
LM ID
LMFA07010822
Formula
C22H34O5
Exact Mass
Calculate m/z
378.240625
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Phenolic lipids [PK15]
Alkyl hydroquinones and derivatives [PK1505]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ardisia cornudentata (#458690)
Magnoliopsida (#3398)
Quinones from Ardisia cornudentata,
Phytochemistry, 1987

String Representations

InChiKey (Click to copy)
JIUGZSYPFREDLG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3
SMILES (Click to copy)
O(C(C)=O)C(CC1=CC(C=C(C1=O)OC)=O)CCCCCCCCCCC

Other Databases

KEGG ID
C10320
CHEBI ID
3885
PubChem CID
442735

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 407.55
Topological Polar Surface Area 69.67
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 5.12
Molar Refractivity 105.72

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Created at
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Updated at
14th Jun 2023