Structure Database (LMSD)

Systematic Name
(3R)-12-cis-(2-hexylcyclopropyl)dodec-4E-en-1-yn-3-ol
Synonyms
LM ID
LMFA05000768
Formula
C21H36O
Exact Mass
Calculate m/z
304.276615
Sum Composition
FOH 21:4
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)
UQUKRVQGNSIETE-CFWMPLTOSA-N
InChi (Click to copy)
InChI=1S/C21H36O/c1-3-5-6-12-15-19-18-20(19)16-13-10-8-7-9-11-14-17-21(22)4-2/h2,14,17,19-22H,3,5-13,15-16,18H2,1H3/b17-14+/t19?,20?,21-/m0/s1
SMILES (Click to copy)
C#C[C@H](O)/C=C/CCCCCCCC1CC1CCCCCC

Other Databases

PubChem CID
171118592

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 360.37
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 6.16
Molar Refractivity 97.17

Admin

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