LIPID MAPS

Structure Database (LMSD)

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Common Name

GT1ba(d18:1/26:1(17Z))

Systematic Name

Galβ1-3(NeuAcα2-6)GalNAcβ1-4(NeuGcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601CF08

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)

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