Structure Database (LMSD)

Common Name
Isononadecasphinganine
Systematic Name
17-Methyloctadecasphinganine
Synonyms
LM ID
LMSP01020004
Formula
C19H41NO2
Exact Mass
Calculate m/z
315.313729
Sum Composition
SPB 19:0;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Sphingoid bases [SP01]
Sphinganines [SP0102]

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
Prevotella melaninogenica (#28132)
Bacteroidia (#200643)
Characterization of the iso-branched sphinganines from the ceramide phospholipids of Bacteroides melaninogenicus.,
Biochim Biophys Acta, 1969
Pubmed ID: 5364262

String Representations

InChiKey (Click to copy)
LVFJDXPLLXORPU-RBUKOAKNSA-N
InChi (Click to copy)
InChI=1S/C19H41NO2/c1-17(2)14-12-10-8-6-4-3-5-7-9-11-13-15-19(22)18(20)16-21/h17-19,21-22H,3-16,20H2,1-2H3/t18-,19+/m0/s1
SMILES (Click to copy)
OC[C@]([H])(N)[C@]([H])(O)CCCCCCCCCCCCCC(C)C

Other Databases

PubChem CID
171120385

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 365.84
Topological Polar Surface Area 66.48
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 5.25
Molar Refractivity 97.44

Admin

Created at
10th Jun 2022
Updated at
30th Oct 2023