Structure Database (LMSD)

Systematic Name
GlcNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502AS04
Formula
Exact Mass
Calculate m/z
1310.843843
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
JQUHSPIEUIPQKK-VSWIOSOFSA-N
InChi (Click to copy)
InChI=1S/C66H122N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(75)68-44(45(74)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-84-64-57(81)55(79)60(48(40-71)87-64)89-65-58(82)56(80)61(49(41-72)88-65)90-66-59(83)62(53(77)47(39-70)86-66)91-63-51(67-43(3)73)54(78)52(76)46(38-69)85-63/h34,36,44-49,51-66,69-72,74,76-83H,4-33,35,37-42H2,1-3H3,(H,67,73)(H,68,75)/b36-34+/t44-,45+,46+,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64+,65-,66+/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 91
Rings 4
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1317.17
Topological Polar Surface Area 403.31
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 23
logP 11.07
Molar Refractivity 349.10

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Created at
-
Updated at
26th Jul 2021