LIPID MAPS

Structure Database (LMSD)

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Common Name

GalNAc-GD1a(Neu5Ac/Neu5Gc)(d18:1/22:0)

Systematic Name

GalNAcβ1-4(NeuAcα2-3)Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601BX04

Formula

C₉₆H₁₆₉N₅O₄₅

Exact Mass

Calculate m/z

2112.10897

Sum Composition

Hex(3)-HexNAc(2)-NeuAc-NeuGc-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

NVRNVFLPJGEELY-NKMYLYBBSA-N

InChi (Click to copy)

InChI=1S/C96H169N5O45/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-65(118)100-54(55(113)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)50-133-90-77(126)76(125)80(62(46-106)136-90)139-91-78(127)86(145-96(94(131)132)41-57(115)68(101-66(119)49-109)85(144-96)72(121)59(117)43-103)82(64(48-108)137-91)141-89-70(99-53(5)112)83(74(123)61(45-105)135-89)142-92-79(128)87(81(63(47-107)138-92)140-88-69(98-52(4)111)75(124)73(122)60(44-104)134-88)146-95(93(129)130)40-56(114)67(97-51(3)110)84(143-95)71(120)58(116)42-102/h36,38,54-64,67-92,102-109,113-117,120-128H,6-35,37,39-50H2,1-5H3,(H,97,110)(H,98,111)(H,99,112)(H,100,118)(H,101,119)(H,129,130)(H,131,132)/b38-36+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,64+,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-,95-,96-/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]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](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