Structure Database (LMSD)

Systematic Name
(3R)-14-methyleicos-(4E)-en-1-yn-3-ol
Synonyms
LM ID
LMFA05000766
Formula
C21H38O
Exact Mass
Calculate m/z
306.292266
Sum Composition
FOH 21:3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cribrochalina vasculum (#459969)
Demospongiae (#6042)
Cytotoxic Alkylynols of the Sponge Cribrochalina vasculum: Structure, Synthetic Analogs and SAR Studies.,
Mar Drugs, 2022
Pubmed ID: 35447938

String Representations

InChiKey (Click to copy)
HICANBYORVQCAL-KSMWGRPJSA-N
InChi (Click to copy)
InChI=1S/C21H38O/c1-4-6-7-14-17-20(3)18-15-12-10-8-9-11-13-16-19-21(22)5-2/h2,16,19-22H,4,6-15,17-18H2,1,3H3/b19-16+/t20?,21-/m0/s1
SMILES (Click to copy)
C#C[C@H](O)/C=C/CCCCCCCCC(C)CCCCCC

Other Databases

PubChem CID
171118590

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 372.73
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 6.55
Molar Refractivity 99.35

Admin

Created at
10th May 2022
Updated at
12th May 2022