In-Silico Structure Database (LMISSD)

O OH O HO HO OH OH O O HO OH OH H O NH H
Common Name
LacCer(d18:1/26:0)
Systematic Name
N-(hexacosanoyl)-1-b-lactosyl-sphing-4-enine
LM ID
LMSP0501AB08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1001.774244
Formula
C56H107NO13
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]

String Representations

InChiKey (Click to copy)
IQRQEGPSHLXODZ-YEFGQOCXSA-N
InChi (Click to copy)
InChI=1S/C56H107NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h37,39,44-47,49-56,58-60,62-66H,3-36,38,40-43H2,1-2H3,(H,57,61)/b39-37+/t44-,45+,46?,47?,49-,50-,51+,52?,53?,54+,55+,56-/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
44260145

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 2
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 1072.63
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 13.40
Molar Refractivity 284.60