Structure Database (LMSD)

OH NH 2
Common Name
Crucigasterin 277
Systematic Name
1-deoxy-sphinga-5E,9Z,12Z,15Z-tetraenine
Synonyms
LM ID
LMSP01080036
Formula
C18H31NO
Exact Mass
Calculate m/z
277.240564
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
PEVJDMWZXLRJSP-LFPPQAFFSA-N
InChi (Click to copy)
InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,14-15,17-18,20H,3,6,9,12-13,16,19H2,1-2H3/b5-4-,8-7-,11-10-,15-14+/t17-,18+/m0/s1
SMILES (Click to copy)
C[C@H](N)[C@H](O)C/C=C/CC/C=C\C/C=C\C/C=C\CC

References

Other Databases

CHEBI ID
168234
PubChem CID
42608365

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 329.19
Topological Polar Surface Area 46.25
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 1
logP 4.85
Molar Refractivity 90.62

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Updated at
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