LIPID MAPS

Systematic Name

Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505AT02

Formula

C₁₁₄H₂₀₀N₄O₆₁

Exact Mass

Calculate m/z

2601.267111

Sum Composition

Hex(7)-HexNAc(3)-Fuc(2)-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)

WEDVJKYHRMJUQU-LABPCZNKSA-N

InChi (Click to copy)

InChI=1S/C114H200N4O61/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-66(132)118-54(55(131)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)47-156-106-90(153)85(148)96(64(46-127)168-106)171-111-91(154)97(74(137)58(40-121)162-111)174-104-68(116-52(6)129)79(142)93(62(44-125)166-104)170-112-92(155)98(175-105-69(117-53(7)130)80(143)95(63(45-126)167-105)173-114-102(179-108-87(150)82(145)71(134)50(4)159-108)100(76(139)60(42-123)164-114)177-110-89(152)84(147)73(136)57(39-120)161-110)77(140)65(169-112)48-157-103-67(115-51(5)128)78(141)94(61(43-124)165-103)172-113-101(178-107-86(149)81(144)70(133)49(3)158-107)99(75(138)59(41-122)163-113)176-109-88(151)83(146)72(135)56(38-119)160-109/h34,36,49-50,54-65,67-114,119-127,131,133-155H,8-33,35,37-48H2,1-7H3,(H,115,128)(H,116,129)(H,117,130)(H,118,132)/b36-34+/t49-,50-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,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+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC