LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601DN05

Formula

C₉₉H₁₇₆N₄O₄₅

Exact Mass

Calculate m/z

2141.160671

Sum Composition

Hex(4)-HexNAc(2)-Fuc-NeuAc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

RHGKBOJXAVIWKG-VBBQXZAFSA-N

InChi (Click to copy)

InChI=1S/C99H176N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(116)103-56(57(113)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-133-93-81(128)78(125)85(63(48-108)140-93)143-96-82(129)89(74(121)65(141-96)51-134-91-68(101-54(5)111)75(122)84(62(47-107)138-91)142-95-80(127)77(124)72(119)60(45-105)136-95)146-92-69(102-55(6)112)88(86(64(49-109)139-92)144-94-79(126)76(123)70(117)52(3)135-94)145-97-83(130)90(73(120)61(46-106)137-97)148-99(98(131)132)43-58(114)67(100-53(4)110)87(147-99)71(118)59(115)44-104/h39,41,52,56-65,67-97,104-109,113-115,117-130H,7-38,40,42-51H2,1-6H3,(H,100,110)(H,101,111)(H,102,112)(H,103,116)(H,131,132)/b41-39+/t52-,56+,57-,58+,59-,60-,61-,62-,63-,64-,65-,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+,97+,99+/m1/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](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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[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]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC