LIPID MAPS

Systematic Name

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

Synonyms

LM ID

LMSP0505BY04

Formula

C₁₂₀H₂₁₁N₅O₆₃

Exact Mass

Calculate m/z

2730.34609

Sum Composition

Hex(8)-HexNAc(4)-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)

CTAMCIAHRBDWKQ-FGYZFCIWSA-N

InChi (Click to copy)

InChI=1S/C120H211N5O63/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-72(142)125-58(59(141)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)52-165-113-93(159)90(156)103(70(51-136)177-113)183-119-95(161)105(80(146)63(44-129)172-119)185-110-74(122-55(4)138)85(151)100(67(48-133)174-110)180-116-94(160)104(79(145)62(43-128)169-116)184-111-75(123-56(5)139)87(153)102(69(50-135)175-111)182-120-98(164)108(186-112-76(124-57(6)140)86(152)101(68(49-134)176-112)181-118-97(163)107(82(148)65(46-131)171-118)188-115-92(158)89(155)78(144)61(42-127)168-115)83(149)71(178-120)53-166-109-73(121-54(3)137)84(150)99(66(47-132)173-109)179-117-96(162)106(81(147)64(45-130)170-117)187-114-91(157)88(154)77(143)60(41-126)167-114/h37,39,58-71,73-120,126-136,141,143-164H,7-36,38,40-53H2,1-6H3,(H,121,137)(H,122,138)(H,123,139)(H,124,140)(H,125,142)/b39-37+/t58-,59+,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-/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](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[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