Structure Database (LMSD)

Common Name
Virenol C
Systematic Name
5-(2R-hydroxyheptadecyl)-benzene-1-3-diol
Synonyms
  • 5-(2R-hydroxy-heptadecyl)resorcinol
LM ID
LMPK15030040
Status
Active
Exact Mass
Calculate m/z
364.297745
Formula
C23H40O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
SYXSPGMNIUYYGF-OAQYLSRUSA-N
InChi (Click to copy)
InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)16-20-17-22(25)19-23(26)18-20/h17-19,21,24-26H,2-16H2,1H3/t21-/m1/s1
SMILES (Click to copy)
C1(O)C=C(C[C@H](O)CCCCCCCCCCCCCCC)C=C(O)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ardisia virens (#1073920)
Magnoliopsida (#3398)
Myrothecol A, a new alkylresorcinol with cytotoxicity from Myrothecium sp.,
Nat Prod Res, 2020
Pubmed ID: 32380855
Actinia equina (#6106)
Anthozoa (#6101)
Myrothecol A, a new alkylresorcinol with cytotoxicity from Myrothecium sp.,
Nat Prod Res, 2020
Pubmed ID: 32380855

Other Databases

PubChem CID
102163923

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 1
Rotatable Bonds 16
Van der Waals Molecular Volume 401.65
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.77
Molar Refractivity 110.31

Admin

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