LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(NeuAcα2-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601FB06

Formula

C₁₂₀H₂₁₀N₆O₅₉

Exact Mass

Calculate m/z

2679.361679

Sum Composition

Hex(5)-HexNAc(3)-NeuAc(2)-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

XOHDCNPOMVUPAM-XNNZTYHISA-N

InChi (Click to copy)

InChI=1S/C120H210N6O59/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-78(146)126-64(65(141)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)57-166-112-94(157)93(156)102(76(56-135)174-112)179-113-95(158)105(86(149)70(50-129)168-113)180-110-82(124-62(6)139)91(154)100(74(54-133)172-110)176-114-96(159)106(181-111-83(125-63(7)140)92(155)101(75(55-134)173-111)178-116-98(161)108(88(151)72(52-131)170-116)185-120(118(164)165)47-67(143)80(122-60(4)137)104(183-120)85(148)69(145)49-128)89(152)77(175-114)58-167-109-81(123-61(5)138)90(153)99(73(53-132)171-109)177-115-97(160)107(87(150)71(51-130)169-115)184-119(117(162)163)46-66(142)79(121-59(3)136)103(182-119)84(147)68(144)48-127/h42,44,64-77,79-116,127-135,141-145,147-161H,8-41,43,45-58H2,1-7H3,(H,121,136)(H,122,137)(H,123,138)(H,124,139)(H,125,140)(H,126,146)(H,162,163)(H,164,165)/b44-42+/t64-,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+,110-,111-,112+,113-,114-,115-,116-,119-,120-/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC