LIPID MAPS

Systematic Name

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

Synonyms

LM ID

LMSP0505BR02

Formula

C₁₁₆H₂₀₃N₅O₆₃

Exact Mass

Calculate m/z

2674.28349

Sum Composition

Hex(8)-HexNAc(4)-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)

IWPRZPVITZXRLR-MDHQZRDVSA-N

InChi (Click to copy)

InChI=1S/C116H203N5O63/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-68(138)121-54(55(137)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)48-161-109-89(155)86(152)99(66(47-132)173-109)179-115-91(157)101(76(142)59(40-125)168-115)181-107-71(119-52(5)135)83(149)98(65(46-131)171-107)178-116-94(160)104(79(145)67(174-116)49-162-105-69(117-50(3)133)80(146)95(62(43-128)169-105)175-113-92(158)102(77(143)60(41-126)166-113)183-110-87(153)84(150)73(139)56(37-122)163-110)182-108-72(120-53(6)136)82(148)96(64(45-130)172-108)176-112-90(156)100(75(141)58(39-124)165-112)180-106-70(118-51(4)134)81(147)97(63(44-129)170-106)177-114-93(159)103(78(144)61(42-127)167-114)184-111-88(154)85(151)74(140)57(38-123)164-111/h33,35,54-67,69-116,122-132,137,139-160H,7-32,34,36-49H2,1-6H3,(H,117,133)(H,118,134)(H,119,135)(H,120,136)(H,121,138)/b35-33+/t54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,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-,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@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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]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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC