LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3(GalNAcβ1-4)Galβ1-4GlcNAcβ1-6(GalNAcβ1-3Galα1-3)Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601GX06

Formula

C₁₀₃H₁₈₃N₅O₄₆

Exact Mass

Calculate m/z

2226.213435

Sum Composition

Hex(4)-HexNAc(3)-NeuAc-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

QTPGWSJGRLKYEF-KCZQAUNBSA-N

InChi (Click to copy)

InChI=1S/C103H183N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(123)108-59(60(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-139-98-84(133)83(132)89(67(51-114)145-98)149-100-86(135)93(152-99-85(134)92(78(127)65(49-112)143-99)151-97-73(106-57(5)118)81(130)77(126)64(48-111)142-97)79(128)69(147-100)54-140-95-74(107-58(6)119)82(131)88(66(50-113)144-95)148-101-87(136)94(90(68(52-115)146-101)150-96-72(105-56(4)117)80(129)76(125)63(47-110)141-96)154-103(102(137)138)45-61(121)71(104-55(3)116)91(153-103)75(124)62(122)46-109/h41,43,59-69,71-101,109-115,120-122,124-136H,7-40,42,44-54H2,1-6H3,(H,104,116)(H,105,117)(H,106,118)(H,107,119)(H,108,123)(H,137,138)/b43-41+/t59-,60+,61-,62+,63+,64+,65+,66+,67+,68+,69+,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-,98+,99+,100-,101-,103-/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@]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](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]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC