In-Silico Structure Database (LMISSD)

O OH O HO HO OH OH O O HO OH OH H O NH H
Common Name
LacCer(d18:1/24:1(15Z))
Systematic Name
N-(15Z-tetracosenoyl)-1-b-lactosyl-sphing-4-enine
LM ID
LMSP0501AB09
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
971.727294
Formula
C54H101NO13
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Main

Classification

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

String Representations

InChiKey (Click to copy)
MKOKWBRPIBQYJJ-VMHDMWLQSA-N
InChi (Click to copy)
InChI=1S/C54H101NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-46(59)55-42(43(58)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-65-53-51(64)49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h17-18,35,37,42-45,47-54,56-58,60-64H,3-16,19-34,36,38-41H2,1-2H3,(H,55,59)/b18-17-,37-35+/t42-,43+,44?,45?,47-,48-,49+,50?,51?,52+,53+,54-/m0/s1
SMILES (Click to copy)
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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
44260146

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 2
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 1035.39
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 12.40
Molar Refractivity 275.28