LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcα1-3(NeuAcα2-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601FQ07

Formula

C₁₁₈H₂₀₄N₆O₅₉

Exact Mass

Calculate m/z

2649.314729

Sum Composition

Hex(5)-HexNAc(3)-NeuAc(2)-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

RXRQJIQPJDFDIA-MXYPICDYSA-N

InChi (Click to copy)

InChI=1S/C118H204N6O59/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-76(144)124-62(63(139)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)55-164-110-92(155)91(154)100(74(54-133)172-110)177-111-93(156)103(84(147)68(48-127)166-111)178-108-80(122-60(6)137)89(152)98(72(52-131)170-108)174-112-94(157)104(179-109-81(123-61(7)138)90(153)99(73(53-132)171-109)176-114-96(159)106(86(149)70(50-129)168-114)183-118(116(162)163)45-65(141)78(120-58(4)135)102(181-118)83(146)67(143)47-126)87(150)75(173-112)56-165-107-79(121-59(5)136)88(151)97(71(51-130)169-107)175-113-95(158)105(85(148)69(49-128)167-113)182-117(115(160)161)44-64(140)77(119-57(3)134)101(180-117)82(145)66(142)46-125/h22-23,40,42,62-75,77-114,125-133,139-143,145-159H,8-21,24-39,41,43-56H2,1-7H3,(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,123,138)(H,124,144)(H,160,161)(H,162,163)/b23-22-,42-40+/t62-,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,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+,102+,103-,104-,105-,106-,107+,108-,109+,110+,111-,112-,113-,114-,117-,118-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC