LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-3GlcNAcβ1-3(GalNAcα1-3Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0504BK07

Formula

C₁₁₂H₁₉₆N₆O₅₃

Exact Mass

Calculate m/z

2473.282639

Sum Composition

Hex(5)-HexNAc(5)-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

LRGIBYPPSYODJW-LGQILBMYSA-N

InChi (Click to copy)

InChI=1S/C112H196N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(134)118-60(61(133)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-152-108-90(147)89(146)95(70(52-127)162-108)164-109-91(148)101(85(142)67(49-124)159-109)170-106-77(117-59(7)132)98(82(139)66(48-123)157-106)167-112-94(151)102(171-107-76(116-58(6)131)97(81(138)65(47-122)158-107)166-111-93(150)100(84(141)69(51-126)161-111)169-105-74(114-56(4)129)88(145)79(136)63(45-120)156-105)86(143)71(163-112)54-153-103-75(115-57(5)130)96(80(137)64(46-121)154-103)165-110-92(149)99(83(140)68(50-125)160-110)168-104-73(113-55(3)128)87(144)78(135)62(44-119)155-104/h22-23,40,42,60-71,73-112,119-127,133,135-151H,8-21,24-39,41,43-54H2,1-7H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,134)/b23-22-,42-40+/t60-,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-/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC