Structure Database (LMSD)

Common Name
N-behenoyl-O-phosphocholineserine
Systematic Name
N-docosanoyl-O-phosphocholine-L-serine
Synonyms
LM ID
LMFA08020405
Formula
C30H61N2O7P
Exact Mass
Calculate m/z
592.421641
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
N-acyl-O-phosphocholineserines: structures of a novel class of lipids that are biomarkers for Niemann-Pick C1 disease.,
J Lipid Res, 2019
Pubmed ID: 31201291

String Representations

InChiKey (Click to copy)
YKVQSLQBGNNJGO-NDEPHWFRSA-N
InChi (Click to copy)
InChI=1S/C30H61N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)31-28(30(34)35)27-39-40(36,37)38-26-25-32(2,3)4/h28H,5-27H2,1-4H3,(H2-,31,33,34,35,36,37)/t28-/m0/s1
SMILES (Click to copy)
[C@@H](C(=O)O)(COP(OCC[N+](C)(C)C)([O-])=O)NC(CCCCCCCCCCCCCCCCCCCCC)=O

Other Databases

PubChem CID
171116403

Calculated Physicochemical Properties

Heavy Atoms 40
Rings
Aromatic Rings
Rotatable Bonds 29
Van der Waals Molecular Volume 625.64
Topological Polar Surface Area 124.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 7.73
Molar Refractivity 161.97

Admin

Created at
7th Nov 2022
Updated at
7th Nov 2022