Structure Database (LMSD)

Common Name
Isoheptadecasphinganine
Systematic Name
15-Methylhexadecasphinganine
Synonyms
LM ID
LMSP01020003
Formula
C17H37NO2
Exact Mass
Calculate m/z
287.282429
Sum Composition
SPB 17:0;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)
VFYHIOGWELBGIK-DLBZAZTESA-N
InChi (Click to copy)
InChI=1S/C17H37NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h15-17,19-20H,3-14,18H2,1-2H3/t16-,17+/m0/s1
SMILES (Click to copy)
OC[C@]([H])(N)[C@]([H])(O)CCCCCCCCCCCC(C)C

Other Databases

CHEBI ID
70852
PubChem CID
70679000

Calculated Physicochemical Properties

Heavy Atoms 20
Rings
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 331.24
Topological Polar Surface Area 66.48
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 4.47
Molar Refractivity 88.21

Admin

Created at
9th Jun 2022
Updated at
30th Oct 2023