Structure Database (LMSD)

Common Name
Phaffiaol
Systematic Name
2,4-dimethoxy-6-heptadecylphenol
Synonyms
LM ID
LMPK15010012
Formula
C25H44O3
Exact Mass
Calculate m/z
392.329045
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Phenolic lipids [PK15]
Alkyl phenols and derivatives [PK1501]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Leptolyngbya ectocarpi (#1202)
Cyanophyceae (#3028117)
Hierridin B and 2,4-dimethoxy-6-heptadecyl-phenol, secondary metabolites from the cyanobacterium Phormidium ectocarpi with antiplasmodial activity.,
Phytochemistry, 1998
Pubmed ID: 9887530

String Representations

InChiKey (Click to copy)
PCBROMAIRGVTNX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(27-2)21-24(28-3)25(22)26/h20-21,26H,4-19H2,1-3H3
SMILES (Click to copy)
C1(O)=C(OC)C=C(OC)C=C1CCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
9977853

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 1
Aromatic Rings 1
Rotatable Bonds 18
Van der Waals Molecular Volume 436.25
Topological Polar Surface Area 38.69
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 7.82
Molar Refractivity 119.84

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Created at
12th Apr 2023
Updated at
27th Apr 2023