Structure Database (LMSD)

Common Name
N,N,N-trimethyl-sphingosine
Systematic Name
N,N,N-trimethyl-sphing-4E-enine
Synonyms
LM ID
LMSP01080057
Formula
C21H44NO2
Exact Mass
Calculate m/z
342.337204
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
XOKJULOVXVISRP-BWMVHVDHSA-N
InChi (Click to copy)
InChI=1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(19-23)22(2,3)4/h17-18,20-21,23-24H,5-16,19H2,1-4H3/q+1/b18-17+/t20-,21+/m0/s1
SMILES (Click to copy)
OC[C@]([H])([N+](C)(C)C)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
178686
PubChem CID
9853297

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 399.12
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.53
Molar Refractivity 106.65

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Created at
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Updated at
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