Structure Database (LMSD)

Common Name
2'-eicosa-15S-hydroxy-5Z,8Z,11Z,13E,17Z-pentaenoylphloroglucinol
Systematic Name
15S-Hydroxy-1-(2,4,6-trihydroxyphenyl)-5Z,8Z,11Z,13E,17Z-eicosapentaen-1-one
Synonyms
LM ID
LMPK13070049
Formula
C26H34O5
Exact Mass
Calculate m/z
426.240625
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Diphenylmethanes, acylphloroglucinols and benzophenones [PK1307]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Zonaria tournefortii (#531995)
Phaeophyceae (#2870)
A novel acylphloroglucinol from the brown alga Zonaria tournefortii,
Phytochemistry, 1982

String Representations

InChiKey (Click to copy)
UDCSJICRFCCATA-FHCKYKOSSA-N
InChi (Click to copy)
InChI=1S/C26H34O5/c1-2-3-13-16-21(27)17-14-11-9-7-5-4-6-8-10-12-15-18-23(29)26-24(30)19-22(28)20-25(26)31/h3-5,8-11,13-14,17,19-21,27-28,30-31H,2,6-7,12,15-16,18H2,1H3/b5-4-,10-8-,11-9-,13-3-,17-14+/t21-/m0/s1
SMILES (Click to copy)
C(CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)C1=C(O)C=C(O)C=C1O

Other Databases

PubChem CID
23426752

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 1
Aromatic Rings 1
Rotatable Bonds 14
Van der Waals Molecular Volume 455.29
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 6.16
Molar Refractivity 125.98

Admin

Created at
14th Sep 2021
Updated at
14th Sep 2021