LIPID MAPS

Structure Database (LMSD)

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Common Name

GT1b(d18:1/26:1(17Z))

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601BW08

Formula

C₁₀₃H₁₇₉N₅O₄₈

Exact Mass

Calculate m/z

2254.171965

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

GNOIHISCWLADAO-NOCBHRAISA-N

InChi (Click to copy)

InChI=1S/C103H179N5O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-71(126)107-59(60(120)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)55-143-95-83(134)82(133)86(69(52-114)146-95)148-97-85(136)93(156-103(100(141)142)46-63(123)75(108-72(127)54-116)91(154-103)81(132)68(51-113)151-101(98(137)138)44-61(121)73(104-56(3)117)89(152-101)77(128)64(124)47-109)87(70(53-115)147-97)149-94-76(106-58(5)119)88(79(130)66(49-111)144-94)150-96-84(135)92(80(131)67(50-112)145-96)155-102(99(139)140)45-62(122)74(105-57(4)118)90(153-102)78(129)65(125)48-110/h20-21,40,42,59-70,73-97,109-116,120-125,128-136H,6-19,22-39,41,43-55H2,1-5H3,(H,104,117)(H,105,118)(H,106,119)(H,107,126)(H,108,127)(H,137,138)(H,139,140)(H,141,142)/b21-20-,42-40+/t59-,60+,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,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-,101+,102-,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](O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@@H](O)[C@@H](CO)O3)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)CO)[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