LIPID MAPS

Structure Database (LMSD)

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Common Name

GalNAc-GD1a(Neu5Ac/Neu5Gc)(d18:1/20:0)

Systematic Name

GalNAcβ1-4(NeuAcα2-3)Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601BX03

Formula

C₉₄H₁₆₅N₅O₄₅

Exact Mass

Calculate m/z

2084.07767

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

UNYBHSPTIUQUTQ-MPXYSZGLSA-N

InChi (Click to copy)

InChI=1S/C94H165N5O45/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-63(116)98-52(53(111)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)48-131-88-75(124)74(123)78(60(44-104)134-88)137-89-76(125)84(143-94(92(129)130)39-55(113)66(99-64(117)47-107)83(142-94)70(119)57(115)41-101)80(62(46-106)135-89)139-87-68(97-51(5)110)81(72(121)59(43-103)133-87)140-90-77(126)85(79(61(45-105)136-90)138-86-67(96-50(4)109)73(122)71(120)58(42-102)132-86)144-93(91(127)128)38-54(112)65(95-49(3)108)82(141-93)69(118)56(114)40-100/h34,36,52-62,65-90,100-107,111-115,118-126H,6-33,35,37-48H2,1-5H3,(H,95,108)(H,96,109)(H,97,110)(H,98,116)(H,99,117)(H,127,128)(H,129,130)/b36-34+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,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-,93-,94-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC