LIPID MAPS

Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(GlcNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601GA02

Formula

C₁₁₅H₂₀₀N₆O₆₀

Exact Mass

Calculate m/z

2625.278344

Sum Composition

Hex(4)-HexNAc(3)-Fuc-NeuAc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

AKRFQCMKWWJXHM-GMNZIDIASA-N

InChi (Click to copy)

InChI=1S/C115H200N6O60/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-70(139)121-57(58(136)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)49-160-108-90(154)88(152)97(68(48-130)170-108)174-110-91(155)99(79(143)62(42-124)164-110)176-106-74(119-55(7)134)85(149)94(66(46-128)168-106)172-111-92(156)100(177-107-75(120-56(8)135)86(150)95(67(47-129)169-107)173-112-93(157)101(80(144)63(43-125)165-112)181-115(114(158)159)39-59(137)71(116-52(4)131)98(180-115)77(141)60(138)40-122)82(146)69(171-111)50-161-104-73(118-54(6)133)84(148)96(65(45-127)167-104)175-113-103(179-109-89(153)87(151)76(140)51(3)162-109)102(81(145)64(44-126)166-113)178-105-72(117-53(5)132)83(147)78(142)61(41-123)163-105/h35,37,51,57-69,71-113,122-130,136-138,140-157H,9-34,36,38-50H2,1-8H3,(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,139)(H,158,159)/b37-35+/t51-,57+,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+,115+/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]7NC(=O)C)[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@]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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC