LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-4(NeuAcα2-3)Galβ1-3GlcNAcβ1-3(Galβ1-3GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601DR02

Formula

C₉₅H₁₆₇N₅O₄₆

Exact Mass

Calculate m/z

2114.088235

Sum Composition

Hex(4)-HexNAc(3)-NeuAc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

ZKJVOCWUVOZHGQ-DQNFQXDFSA-N

InChi (Click to copy)

InChI=1S/C95H167N5O46/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(116)100-51(52(113)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-131-90-76(126)74(124)79(59(43-106)136-90)139-92-77(127)85(80(60(44-107)137-92)140-88-65(98-49(5)111)82(70(120)57(41-104)133-88)142-91-75(125)73(123)69(119)56(40-103)135-91)144-89-66(99-50(6)112)83(71(121)58(42-105)134-89)143-93-78(128)86(81(61(45-108)138-93)141-87-64(97-48(4)110)72(122)68(118)55(39-102)132-87)146-95(94(129)130)37-53(114)63(96-47(3)109)84(145-95)67(117)54(115)38-101/h33,35,51-61,63-93,101-108,113-115,117-128H,7-32,34,36-46H2,1-6H3,(H,96,109)(H,97,110)(H,98,111)(H,99,112)(H,100,116)(H,129,130)/b35-33+/t51-,52+,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-/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]4O)[C@H]3NC(=O)C)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC