LIPID MAPS

Systematic Name

Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505AT04

Formula

C₁₁₈H₂₀₈N₄O₆₁

Exact Mass

Calculate m/z

2657.329711

Sum Composition

Hex(7)-HexNAc(3)-Fuc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

KAGYGOPXTYVFOY-WZHOCYTGSA-N

InChi (Click to copy)

InChI=1S/C118H208N4O61/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(136)122-58(59(135)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-160-110-94(157)89(152)100(68(50-131)172-110)175-115-95(158)101(78(141)62(44-125)166-115)178-108-72(120-56(6)133)83(146)97(66(48-129)170-108)174-116-96(159)102(179-109-73(121-57(7)134)84(147)99(67(49-130)171-109)177-118-106(183-112-91(154)86(149)75(138)54(4)163-112)104(80(143)64(46-127)168-118)181-114-93(156)88(151)77(140)61(43-124)165-114)81(144)69(173-116)52-161-107-71(119-55(5)132)82(145)98(65(47-128)169-107)176-117-105(182-111-90(153)85(148)74(137)53(3)162-111)103(79(142)63(45-126)167-117)180-113-92(155)87(150)76(139)60(42-123)164-113/h38,40,53-54,58-69,71-118,123-131,135,137-159H,8-37,39,41-52H2,1-7H3,(H,119,132)(H,120,133)(H,121,134)(H,122,136)/b40-38+/t53-,54-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,71-,72-,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+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC