In-Silico Structure Database (LMISSD)

Common Name
LacCer(d18:1/26:1(17Z))
Systematic Name
N-(17Z-hexacosenoyl)-1-b-lactosyl-sphing-4-enine
LM ID
LMSP0501AB10
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
999.758594
Formula
C56H105NO13
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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)
ZUFRMROYCSRBIP-BIOFIQJSSA-N
InChi (Click to copy)
InChI=1S/C56H105NO13/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/h17-18,37,39,44-47,49-56,58-60,62-66H,3-16,19-36,38,40-43H2,1-2H3,(H,57,61)/b18-17-,39-37+/t44-,45+,46?,47?,49-,50-,51+,52?,53?,54+,55+,56-/m0/s1
SMILES (Click to copy)
CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[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)[C@H](O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID
44260147

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 2
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 1069.99
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 13.18
Molar Refractivity 284.51