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
Formula
Exact Mass
Calculate m/z
805.555144
Sum Composition
Abbrev Chains
LacCer 18:1;O2/12:0
Status
Active
3D model of LacCer(d18:1/12:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
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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
Other Databases
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
Admin
Created at
-
Updated at
27th Jul 2021