LIPID MAPS

Structure Database (LMSD)

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Common Name

GP1c(d18:1/18:0)

Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601AX02

Formula

C₁₁₇H₁₉₉N₇O₆₃

Exact Mass

Calculate m/z

2710.258338

Sum Composition

Hex(3)-HexNAc-NeuAc(5)-Cer 36:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

JPYZEAZLFPHOKH-GMEISDBVSA-N

InChi (Click to copy)

InChI=1S/C117H199N7O63/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-76(148)124-60(61(140)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)53-170-105-91(157)90(156)94(74(51-132)173-105)175-107-93(159)103(187-117(112(168)169)43-66(145)81(122-58(7)138)101(185-117)89(155)73(50-131)180-115(110(164)165)41-64(143)79(120-56(5)136)99(183-115)87(153)71(48-129)178-113(108(160)161)39-62(141)77(118-54(3)134)97(181-113)83(149)67(146)44-125)95(75(52-133)174-107)176-104-82(123-59(8)139)96(85(151)69(46-127)171-104)177-106-92(158)102(86(152)70(47-128)172-106)186-116(111(166)167)42-65(144)80(121-57(6)137)100(184-116)88(154)72(49-130)179-114(109(162)163)40-63(142)78(119-55(4)135)98(182-114)84(150)68(147)45-126/h35,37,60-75,77-107,125-133,140-147,149-159H,9-34,36,38-53H2,1-8H3,(H,118,134)(H,119,135)(H,120,136)(H,121,137)(H,122,138)(H,123,139)(H,124,148)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)/b37-35+/t60-,61+,62-,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-,113+,114+,115+,116-,117-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC