LIPID MAPS

Structure Database (LMSD)

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Common Name

GP1c(d18:1/16:0)

Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601AX01

Formula

C₁₁₅H₁₉₅N₇O₆₃

Exact Mass

Calculate m/z

2682.227038

Sum Composition

Hex(3)-HexNAc-NeuAc(5)-Cer 34:1;O2

Status

Computationally Generated

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

PHUDEUCUYXYSFQ-BFQJOKSMSA-N

InChi (Click to copy)

InChI=1S/C115H195N7O63/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-59(138)58(122-74(146)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)51-168-103-89(155)88(154)92(72(49-130)171-103)173-105-91(157)101(185-115(110(166)167)41-64(143)79(120-56(7)136)99(183-115)87(153)71(48-129)178-113(108(162)163)39-62(141)77(118-54(5)134)97(181-113)85(151)69(46-127)176-111(106(158)159)37-60(139)75(116-52(3)132)95(179-111)81(147)65(144)42-123)93(73(50-131)172-105)174-102-80(121-57(8)137)94(83(149)67(44-125)169-102)175-104-90(156)100(84(150)68(45-126)170-104)184-114(109(164)165)40-63(142)78(119-55(6)135)98(182-114)86(152)70(47-128)177-112(107(160)161)38-61(140)76(117-53(4)133)96(180-112)82(148)66(145)43-124/h33,35,58-73,75-105,123-131,138-145,147-157H,9-32,34,36-51H2,1-8H3,(H,116,132)(H,117,133)(H,118,134)(H,119,135)(H,120,136)(H,121,137)(H,122,146)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)/b35-33+/t58-,59+,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,75+,76+,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-,111+,112+,113+,114-,115-/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[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=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[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC