Structure Database (LMSD)

Common Name
Myrothecol A
Systematic Name
3-(2R-hydroxyheptadecyl)-5-methoxyphenol
Synonyms
  • 1-O-methyl-virenol C
LM ID
LMPK15030039
Formula
C24H42O3
Exact Mass
Calculate m/z
378.313395
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Phenolic lipids [PK15]
Alkyl resorcinols and derivatives [PK1503]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Myrothecium sp. (#1756106)
Sordariomycetes (#147550)
Myrothecol A, a new alkylresorcinol with cytotoxicity from Myrothecium sp.,
Nat Prod Res, 2020
Pubmed ID: 32380855

String Representations

InChiKey (Click to copy)
UBRAADIEZVEAJN-JOCHJYFZSA-N
InChi (Click to copy)
InChI=1S/C24H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)17-21-18-23(26)20-24(19-21)27-2/h18-20,22,25-26H,3-17H2,1-2H3/t22-/m1/s1
SMILES (Click to copy)
C1(O)C=C(C[C@H](O)CCCCCCCCCCCCCCC)C=C(OC)C=1

Other Databases

PubChem CID
170988672

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 1
Rotatable Bonds 17
Van der Waals Molecular Volume 418.95
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.07
Molar Refractivity 115.19

Admin

Created at
12th May 2020
Updated at
12th May 2020