Structure Database (LMSD)

Common Name
iso (17-methyl-d18:1) sphingosine
Systematic Name
17-methyl-sphing-4E-enine
Synonyms
LM ID
LMSP01040013
Formula
C19H39NO2
Exact Mass
Calculate m/z
313.298079
Sum Composition
SPB 19:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Sphingoid bases [SP01]
Sphingoid base homologs and variants [SP0104]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Caenorhabditis elegans (#6239)
Chromadorea (#119089)
In-Depth Characterization of Sphingoid Bases via Radical-Directed Dissociation Tandem Mass Spectrometry.,
J Am Soc Mass Spectrom, 2023
Pubmed ID: 37735971

String Representations

InChiKey (Click to copy)
NXQBFDPHFAJEQX-ZTIKBKQBSA-N
InChi (Click to copy)
InChI=1S/C19H39NO2/c1-17(2)14-12-10-8-6-4-3-5-7-9-11-13-15-19(22)18(20)16-21/h13,15,17-19,21-22H,3-12,14,16,20H2,1-2H3/b15-13+/t18-,19+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(N)[C@]([H])(O)/C=C/CCCCCCCCCCCC(C)C

Other Databases

PubChem CID
171117788

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 363.20
Topological Polar Surface Area 66.48
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 5.03
Molar Refractivity 97.35

Admin

Created at
30th Oct 2023
Updated at
30th Oct 2023