Structure Database (LMSD)
Common Name
LacCer(d14:0/18:0)
Systematic Name
N-(octadecanoyl)-1-β-lactosyl-tetradecasphinganine
Synonyms
LM ID
LMSP0501AB23
Formula
Exact Mass
Calculate m/z
835.602094
Sum Composition
Abbrev Chains
LacCer 14:0;O2/18:0
Status
Active
3D model of LacCer(d14:0/18:0)
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
References
String Representations
InChiKey (Click to copy)
VQXHTKZZLDBMBR-BNARDXHQSA-N
InChi (Click to copy)
InChI=1S/C44H85NO13/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-36(49)45-32(33(48)27-25-23-21-19-12-10-8-6-4-2)31-55-43-41(54)39(52)42(35(30-47)57-43)58-44-40(53)38(51)37(50)34(29-46)56-44/h32-35,37-44,46-48,50-54H,3-31H2,1-2H3,(H,45,49)/t32-,33+,34+,35+,37-,38-,39+,40+,41+,42+,43+,44-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
2
Aromatic Rings
0
Rotatable Bonds
35
Van der Waals Molecular Volume
867.67
Topological Polar Surface Area
232.00
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
14
logP
8.95
Molar Refractivity
229.29
Admin
Created at
-
Updated at
27th Jul 2021