Structure Database (LMSD)

Systematic Name
Galβ1-3GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0505CK04
Formula
Exact Mass
Calculate m/z
1822.033952
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
PEUILAAXNTTZQR-SKBSYORRSA-N
InChi (Click to copy)
InChI=1S/C86H155N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(99)89-50(51(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-113-82-71(110)68(107)74(56(44-94)120-82)121-85-72(111)78(64(103)54(42-92)117-85)126-81-60(88-49(5)97)77(124-83-69(108)66(105)61(100)47(3)114-83)75(57(45-95)119-81)122-86-73(112)79(65(104)55(43-93)118-86)125-80-59(87-48(4)96)76(63(102)53(41-91)115-80)123-84-70(109)67(106)62(101)52(40-90)116-84/h36,38,47,50-57,59-86,90-95,98,100-112H,6-35,37,39-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b38-36+/t47-,50+,51-,52-,53-,54-,55-,56-,57-,59-,60-,61-,62+,63-,64+,65+,66-,67+,68-,69+,70-,71-,72-,73-,74-,75-,76-,77-,78+,79+,80+,81+,82-,83-,84+,85+,86+/m1/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[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 126
Rings 7
Aromatic Rings 0
Rotatable Bonds 58
Van der Waals Molecular Volume 1757.51
Topological Polar Surface Area 635.61
Hydrogen Bond Donors 23
Hydrogen Bond Acceptors 37
logP 10.58
Molar Refractivity 465.85

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Created at
-
Updated at
26th Jul 2021