LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0506AH04

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)

UJZVLDHQKHVFIX-WCTUFJTRSA-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)77(123)85(61(46-107)136-93)141-96-82(128)88(144-95-81(127)87(72(118)59(44-105)134-95)143-92-68(100-53(6)112)86(71(117)58(43-104)133-92)142-91-66(98-51(4)110)75(121)70(116)57(42-103)132-91)73(119)63(138-96)49-130-89-67(99-52(5)111)76(122)83(60(45-106)135-89)140-94-80(126)78(124)84(62(47-108)137-94)139-90-65(97-50(3)109)74(120)69(115)56(41-102)131-90/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]3O[C@H](CO)[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@H]4O)[C@H](O)[C@H]3NC(=O)C)[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](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC