Structure Database (LMSD)

Systematic Name
5-(11S-hydroxy-8Z-heptadecenyl) resorcinol
Synonyms
LM ID
LMPK15030053
Formula
C23H38O3
Exact Mass
Calculate m/z
362.282096
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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
Stylogyne turbacensis (#681493)
Magnoliopsida (#3398)
Hydroxyalkenylresorcinols from Stylogyne turbacensis.,
J Nat Prod, 2007
Pubmed ID: 17629327

String Representations

InChiKey (Click to copy)
QKJHTDPOTJRZOH-DGDFFNOKSA-N
InChi (Click to copy)
InChI=1S/C23H38O3/c1-2-3-4-12-15-21(24)16-13-10-8-6-5-7-9-11-14-20-17-22(25)19-23(26)18-20/h10,13,17-19,21,24-26H,2-9,11-12,14-16H2,1H3/b13-10-/t21-/m0/s1
SMILES (Click to copy)
C(CCCCCC/C=C\C[C@@H](O)CCCCCC)C1=CC(O)=CC(O)=C1

Other Databases

PubChem CID
23626633

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 1
Rotatable Bonds 15
Van der Waals Molecular Volume 399.01
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.54
Molar Refractivity 110.21

Admin

Created at
3rd Dec 2020
Updated at
3rd Dec 2020