Structure Database (LMSD)

Systematic Name
N-(hexadecanoyl)-sphing-4,8-dienine-1-(2-aminoethylphosphonate)
Synonyms
  • CAEP 34:2
LM ID
LMSP04000003
Formula
C36H71N2O5P
Exact Mass
Calculate m/z
642.510059
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phyllorhiza punctata (#493932)
Scyphozoa (#6142)
Glyco- and sphingophosphonolipids from the medusa Phyllorhiza punctata: NMR and ESI-MS/MS fingerprints.,
Chem Phys Lipids, 2007
Pubmed ID: 17174289

String Representations

InChiKey (Click to copy)
VBQCXFFCFDSOAT-PWCRKCJNSA-N
InChi (Click to copy)
InChI=1S/C36H71N2O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-43-44(41,42)32-31-37)38-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,34-35,39H,3-18,20,22-26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b21-19+,29-27+/t34-,35+/m0/s1
SMILES (Click to copy)
C(CN)P(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)/C=C/CC/C=C/CCCCCCCCC)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 44
Rings
Aromatic Rings
Rotatable Bonds 33
Van der Waals Molecular Volume 709.22
Topological Polar Surface Area 121.88
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 11.11
Molar Refractivity 190.43

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Created at
10th Dec 2024
Updated at
10th Dec 2024