Structure Database (LMSD)

Common Name
Cer(m18:1(4E)/16:0)
Systematic Name
N-(hexadecanoyl)-1-deoxysphing-4-enine
Synonyms
  • C16 1-deoxyCer
LM ID
LMSP00000004
Formula
C34H67NO2
Exact Mass
Calculate m/z
521.517179
Sum Composition
Cer 34:1;O
Abbrev Chains
Cer 18:1;O/16:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
1-deoxyceramides [SP0206]

String Representations

InChiKey (Click to copy)
OMAZTBDOTJASLA-RLLISAASSA-N
InChi (Click to copy)
InChI=1S/C34H67NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33(36)32(3)35-34(37)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,32-33,36H,4-27,29,31H2,1-3H3,(H,35,37)/b30-28+/t32-,33+/m0/s1
SMILES (Click to copy)
[C@](C)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
73242195
Cayman ID
30029

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 0
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 620.06
Topological Polar Surface Area 49.33
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 11.16
Molar Refractivity 165.17

Admin

Created at
-
Updated at
14th Dec 2021