LIPID MAPS

Structure Database (LMSD)

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Common Name

GalNAc-GD1a(d18:1/26:1(17Z))

Systematic Name

GalNAcβ1-4(NeuAcα2-3)Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601BG08

Formula

C₁₀₀H₁₇₅N₅O₄₄

Exact Mass

Calculate m/z

2150.161005

Sum Composition

Hex(3)-HexNAc(2)-NeuAc(2)-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

CRIIVMKNOQKYFJ-PTFCHYRJSA-N

InChi (Click to copy)

InChI=1S/C100H175N5O44/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(122)105-59(60(117)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-136-94-81(129)80(128)84(67(51-110)139-94)142-95-82(130)90(148-99(97(132)133)45-61(118)71(101-55(3)113)88(146-99)75(123)63(120)47-106)86(69(53-112)140-95)144-93-74(104-58(6)116)87(78(126)66(50-109)138-93)145-96-83(131)91(85(68(52-111)141-96)143-92-73(103-57(5)115)79(127)77(125)65(49-108)137-92)149-100(98(134)135)46-62(119)72(102-56(4)114)89(147-100)76(124)64(121)48-107/h21-22,41,43,59-69,71-96,106-112,117-121,123-131H,7-20,23-40,42,44-54H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116)(H,105,122)(H,132,133)(H,134,135)/b22-21-,43-41+/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-,99-,100-/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)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC