LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-3GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0504BH04

Formula

C₉₆H₁₇₁N₅O₄₃

Exact Mass

Calculate m/z

2082.13479

Sum Composition

Hex(4)-HexNAc(4)-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)

QLNAAOKPZPENRA-KOAQPLAJSA-N

InChi (Click to copy)

InChI=1S/C96H171N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(114)101-54(55(113)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-129-93-79(125)78(124)83(62(47-108)137-93)139-94-80(126)87(74(120)60(45-106)135-94)143-91-68(100-53(6)112)85(72(118)59(44-105)133-91)141-96-82(128)88(75(121)63(138-96)49-130-89-65(97-50(3)109)76(122)69(115)56(41-102)131-89)144-92-67(99-52(5)111)84(71(117)58(43-104)134-92)140-95-81(127)86(73(119)61(46-107)136-95)142-90-66(98-51(4)110)77(123)70(116)57(42-103)132-90/h37,39,54-63,65-96,102-108,113,115-128H,7-36,38,40-49H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,112)(H,101,114)/b39-37+/t54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,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+,94-,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](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC