Structure Database (LMSD)

Systematic Name
N-(tetradecanoyl)-sphing-4-enine-1-(2-aminoethylphosphonate)
Synonyms
LM ID
LMSP04000001
Formula
C34H69N2O5P
Exact Mass
Calculate m/z
616.494411
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphonosphingolipids [SP04]

String Representations

InChiKey (Click to copy)
RLFHFEZNEPOFGM-DMVJVELGSA-N
InChi (Click to copy)
InChI=1S/C34H69N2O5P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-33(37)32(31-41-42(39,40)30-29-35)36-34(38)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,32-33,37H,3-24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b27-25+/t32-,33+/m0/s1
SMILES (Click to copy)
C(CN)P(OC[C@]([H])(NC(=O)CCCCCCCCCCCCC)[C@]([H])(O)/C=C/CCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
5283605

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 677.26
Topological Polar Surface Area 121.88
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 10.55
Molar Refractivity 181.29

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Updated at
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