LIPID MAPS

Structure Database (LMSD)

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Common Name

GT1b(d18:1/16:0)

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601BW01

Formula

C₉₃H₁₆₁N₅O₄₈

Exact Mass

Calculate m/z

2116.031115

Sum Composition

Hex(3)-HexNAc-NeuAc(2)-NeuGc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

NBECUFJRDSAGJY-XRWHLRJESA-N

InChi (Click to copy)

InChI=1S/C93H161N5O48/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-50(110)49(97-61(116)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)45-133-85-73(124)72(123)76(59(42-104)136-85)138-87-75(126)83(146-93(90(131)132)36-53(113)65(98-62(117)44-106)81(144-93)71(122)58(41-103)141-91(88(127)128)34-51(111)63(94-46(3)107)79(142-91)67(118)54(114)37-99)77(60(43-105)137-87)139-84-66(96-48(5)109)78(69(120)56(39-101)134-84)140-86-74(125)82(70(121)57(40-102)135-86)145-92(89(129)130)35-52(112)64(95-47(4)108)80(143-92)68(119)55(115)38-100/h30,32,49-60,63-87,99-106,110-115,118-126H,6-29,31,33-45H2,1-5H3,(H,94,107)(H,95,108)(H,96,109)(H,97,116)(H,98,117)(H,127,128)(H,129,130)(H,131,132)/b32-30+/t49-,50+,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,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-,91+,92-,93-/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]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@@H](O)[C@@H](CO)O3)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC