LIPID MAPS

Structure Database (LMSD)

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Common Name

GP1c(d18:1/20:0)

Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601AX03

Formula

C₁₁₉H₂₀₃N₇O₆₃

Exact Mass

Calculate m/z

2738.289638

Sum Composition

Hex(3)-HexNAc-NeuAc(5)-Cer 38:1;O2

Status

Computationally Generated

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

DKLIUPMQICYDBW-PJALIMFSSA-N

InChi (Click to copy)

InChI=1S/C119H203N7O63/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-78(150)126-62(63(142)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)55-172-107-93(159)92(158)96(76(53-134)175-107)177-109-95(161)105(189-119(114(170)171)45-68(147)83(124-60(7)140)103(187-119)91(157)75(52-133)182-117(112(166)167)43-66(145)81(122-58(5)138)101(185-117)89(155)73(50-131)180-115(110(162)163)41-64(143)79(120-56(3)136)99(183-115)85(151)69(148)46-127)97(77(54-135)176-109)178-106-84(125-61(8)141)98(87(153)71(48-129)173-106)179-108-94(160)104(88(154)72(49-130)174-108)188-118(113(168)169)44-67(146)82(123-59(6)139)102(186-118)90(156)74(51-132)181-116(111(164)165)42-65(144)80(121-57(4)137)100(184-116)86(152)70(149)47-128/h37,39,62-77,79-109,127-135,142-149,151-161H,9-36,38,40-55H2,1-8H3,(H,120,136)(H,121,137)(H,122,138)(H,123,139)(H,124,140)(H,125,141)(H,126,150)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)/b39-37+/t62-,63+,64-,65-,66-,67-,68-,69+,70+,71+,72+,73+,74+,75+,76+,77+,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-,115+,116+,117+,118-,119-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC