LIPID MAPS

Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(NeuAcα2-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601FB04

Formula

C₁₁₆H₂₀₂N₆O₅₉

Exact Mass

Calculate m/z

2623.299079

Sum Composition

Hex(5)-HexNAc(3)-NeuAc(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)

BGLHCWDLLIXRKN-VPAJPTQASA-N

InChi (Click to copy)

InChI=1S/C116H202N6O59/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-74(142)122-60(61(137)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)53-162-108-90(153)89(152)98(72(52-131)170-108)175-109-91(154)101(82(145)66(46-125)164-109)176-106-78(120-58(6)135)87(150)96(70(50-129)168-106)172-110-92(155)102(177-107-79(121-59(7)136)88(151)97(71(51-130)169-107)174-112-94(157)104(84(147)68(48-127)166-112)181-116(114(160)161)43-63(139)76(118-56(4)133)100(179-116)81(144)65(141)45-124)85(148)73(171-110)54-163-105-77(119-57(5)134)86(149)95(69(49-128)167-105)173-111-93(156)103(83(146)67(47-126)165-111)180-115(113(158)159)42-62(138)75(117-55(3)132)99(178-115)80(143)64(140)44-123/h38,40,60-73,75-112,123-131,137-141,143-157H,8-37,39,41-54H2,1-7H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,142)(H,158,159)(H,160,161)/b40-38+/t60-,61+,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,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-,115-,116-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC