LIPID MAPS

Structure Database (LMSD)

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Common Name

GT1b(d18:1/26:0)

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601AT06

Formula

C₁₀₃H₁₈₁N₅O₄₇

Exact Mass

Calculate m/z

2240.1927

Sum Composition

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

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

VYQBEQQZAPLURN-DZXWVVDUSA-N

InChi (Click to copy)

InChI=1S/C103H181N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(126)108-60(61(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-142-95-83(133)82(132)86(70(53-114)145-95)147-97-85(135)93(155-103(100(140)141)47-64(123)75(106-58(5)118)91(153-103)81(131)69(52-113)150-101(98(136)137)45-62(121)73(104-56(3)116)89(151-101)77(127)65(124)48-109)87(71(54-115)146-97)148-94-76(107-59(6)119)88(79(129)67(50-111)143-94)149-96-84(134)92(80(130)68(51-112)144-96)154-102(99(138)139)46-63(122)74(105-57(4)117)90(152-102)78(128)66(125)49-110/h41,43,60-71,73-97,109-115,120-125,127-135H,7-40,42,44-55H2,1-6H3,(H,104,116)(H,105,117)(H,106,118)(H,107,119)(H,108,126)(H,136,137)(H,138,139)(H,140,141)/b43-41+/t60-,61+,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,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)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC