Structure Database (LMSD)

Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601CN04
Formula
C83H149N3O36
Exact Mass
Calculate m/z
1763.992087
Sum Composition
Hex(3)-HexNAc-Fuc-NeuGc-Cer 40:1;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

String Representations

InChiKey (Click to copy)
CUIKKMMRXLSZGC-SLBUCEJUSA-N
InChi (Click to copy)
InChI=1S/C83H149N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-57(97)85-49(50(94)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)46-111-78-69(107)67(105)71(55(43-90)115-78)117-80-70(108)75(122-83(82(109)110)39-51(95)59(86-58(98)45-92)74(121-83)62(100)52(96)40-87)72(56(44-91)116-80)118-77-60(84-48(4)93)73(64(102)54(42-89)113-77)119-81-76(66(104)63(101)53(41-88)114-81)120-79-68(106)65(103)61(99)47(3)112-79/h35,37,47,49-56,59-81,87-92,94-96,99-108H,5-34,36,38-46H2,1-4H3,(H,84,93)(H,85,97)(H,86,98)(H,109,110)/b37-35+/t47-,49+,50-,51+,52-,53-,54-,55-,56-,59-,60-,61-,62-,63+,64+,65-,66+,67-,68+,69-,70-,71-,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,83+/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262471

Calculated Physicochemical Properties

Heavy Atoms 122
Rings 6
Aromatic Rings 0
Rotatable Bonds 59
Van der Waals Molecular Volume 1706.54
Topological Polar Surface Area 632.15
Hydrogen Bond Donors 23
Hydrogen Bond Acceptors 36
logP 9.79
Molar Refractivity 449.78

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Created at
-
Updated at
26th Jul 2021