Structure Database (LMSD)

Common Name
LacCer(d18:1/12:0)
Systematic Name
N-(dodecanoyl)-1-β-lactosyl-sphing-4-enine
Synonyms
  • C12 lactosyl ceramide
LM ID
LMSP0501AB02
Status
Active
Exact Mass
Calculate m/z
805.555144
Formula
Abbrev
Abbrev Chains
LacCer 18:1;O2/12:0



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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)
KNWHKVBHCLQVFX-CZUYTOTJSA-N
InChi (Click to copy)
InChI=1S/C42H79NO13/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-31(46)30(43-34(47)26-24-22-20-17-12-10-8-6-4-2)29-53-41-39(52)37(50)40(33(28-45)55-41)56-42-38(51)36(49)35(48)32(27-44)54-42/h23,25,30-33,35-42,44-46,48-52H,3-22,24,26-29H2,1-2H3,(H,43,47)/b25-23+/t30-,31+,32+,33+,35-,36-,37+,38+,39+,40+,41+,42-/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID
SwissLipids ID
Avanti ID

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 2
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 830.43
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 7.94
Molar Refractivity 219.97

Reactions

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Reactions graph legend

Admin

Created at
-
Updated at
27th Jul 2021