LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(Fucα1-3GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601DX03

Formula

C₉₅H₁₆₈N₄O₄₄

Exact Mass

Calculate m/z

2069.103156

Sum Composition

Hex(3)-HexNAc(2)-Fuc(2)-NeuAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

ZZIJSPHYLHFESC-ZLCXKBPDSA-N

InChi (Click to copy)

InChI=1S/C95H168N4O44/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-62(111)99-53(54(108)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)46-128-89-77(123)74(120)80(59(44-103)135-89)137-92-78(124)85(71(117)61(136-92)47-129-87-64(97-51(6)106)82(69(115)57(42-101)132-87)139-91-76(122)73(119)67(113)49(4)131-91)141-88-65(98-52(7)107)84(81(60(45-104)134-88)138-90-75(121)72(118)66(112)48(3)130-90)140-93-79(125)86(70(116)58(43-102)133-93)143-95(94(126)127)40-55(109)63(96-50(5)105)83(142-95)68(114)56(110)41-100/h36,38,48-49,53-61,63-93,100-104,108-110,112-125H,8-35,37,39-47H2,1-7H3,(H,96,105)(H,97,106)(H,98,107)(H,99,111)(H,126,127)/b38-36+/t48-,49-,53+,54-,55+,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72-,73-,74-,75+,76+,77-,78-,79-,80-,81-,82-,83-,84-,85+,86+,87-,88+,89-,90-,91-,92+,93+,95+/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]3O[C@H](CO)[C@@H](O)[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](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC