Structure Database (LMSD)

Common Name
Enigmol
Systematic Name
2S-aminooctadecane-3S,5S-diol
Synonyms
LM ID
LMSP01080058
Formula
C18H39NO2
Exact Mass
Calculate m/z
301.298079
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Sphingoid bases [SP01]
Sphingoid base analogs [SP0108]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Enigmol: a novel sphingolipid analogue with anticancer activity against cancer cell lines and in vivo models for intestinal and prostate cancer.,
Mol Cancer Ther, 2011
Pubmed ID: 21398423

String Representations

InChiKey (Click to copy)
CILLLUONWCSDCK-BZSNNMDCSA-N
InChi (Click to copy)
InChI=1S/C18H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-18(21)16(2)19/h16-18,20-21H,3-15,19H2,1-2H3/t16-,17-,18-/m0/s1
SMILES (Click to copy)
C[C@H](N)[C@@H](O)C[C@@H](O)CCCCCCCCCCCCC

Other Databases

CHEBI ID
179061
PubChem CID
11415391

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 348.54
Topological Polar Surface Area 66.48
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 2
logP 5.01
Molar Refractivity 92.89

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Updated at
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