Structure Database (LMSD)

Common Name
Dehydrophytosphingosine
Systematic Name
4R-hydroxysphing-8E-enine
Synonyms
  • 4-hydroxy-8-sphingenine
LM ID
LMSP01030002
Status
Active
Exact Mass
Calculate m/z
315.277344
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
CQKNELOTFUSOTP-HMTIOLNVSA-N
InChi (Click to copy)
InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+/t16-,17+,18-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(N)[C@]([H])(O)[C@@](O)([H])CCC/C=C/CCCCCCCCC

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 354.69
Topological Polar Surface Area 86.71
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 4.04
Molar Refractivity 94.70

Admin

Created at
-
Updated at
13th Oct 2021