Structure Database (LMSD)
Common Name
LacCer(d16:0/16:0)
Systematic Name
N-(hexadecanoyl)-1-β-lactosyl-hexadecasphinganine
Synonyms
LM ID
LMSP05010119
Formula
Exact Mass
Calculate m/z
835.602094
Sum Composition
Status
Active
3D model of LacCer(d16:0/16:0)
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)
BFXNRXLIVIKTCN-BNARDXHQSA-N
InChi (Click to copy)
InChI=1S/C44H85NO13/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(49)45-32(33(48)27-25-23-21-19-17-14-12-10-8-6-4-2)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)
O(C[C@]([H])(NC(=O)CCCCCCCCCCCCCCC)[C@@](O)([H])CCCCCCCCCCCCC)[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
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
5th Jun 2020
Updated at
5th Jun 2020