LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0505AT05

Formula

C₁₂₀H₂₁₂N₄O₆₁

Exact Mass

Calculate m/z

2685.361011

Sum Composition

Hex(7)-HexNAc(3)-Fuc(2)-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

NGRWCXZPRKDTDQ-KWJLLBAUSA-N

InChi (Click to copy)

InChI=1S/C120H212N4O61/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(138)124-60(61(137)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-162-112-96(159)91(154)102(70(52-133)174-112)177-117-97(160)103(80(143)64(46-127)168-117)180-110-74(122-58(6)135)85(148)99(68(50-131)172-110)176-118-98(161)104(181-111-75(123-59(7)136)86(149)101(69(51-132)173-111)179-120-108(185-114-93(156)88(151)77(140)56(4)165-114)106(82(145)66(48-129)170-120)183-116-95(158)90(153)79(142)63(45-126)167-116)83(146)71(175-118)54-163-109-73(121-57(5)134)84(147)100(67(49-130)171-109)178-119-107(184-113-92(155)87(150)76(139)55(3)164-113)105(81(144)65(47-128)169-119)182-115-94(157)89(152)78(141)62(44-125)166-115/h40,42,55-56,60-71,73-120,125-133,137,139-161H,8-39,41,43-54H2,1-7H3,(H,121,134)(H,122,135)(H,123,136)(H,124,138)/b42-40+/t55-,56-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-,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+,106+,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117+,118+,119+,120+/m1/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@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](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@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC