LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505BS01

Formula

C₁₂₂H₂₁₂N₆O₆₈

Exact Mass

Calculate m/z

2849.331564

Sum Composition

Hex(8)-HexNAc(5)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

AEGQEOMECZPYQT-BMBVLPPMSA-N

InChi (Click to copy)

InChI=1S/C122H212N6O68/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-56(145)55(128-70(146)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)47-171-115-94(165)91(162)104(67(46-139)184-115)191-120-95(166)105(79(150)60(39-132)179-120)192-112-73(125-52(5)142)87(158)102(65(44-137)181-112)189-122-99(170)109(83(154)69(186-122)49-173-111-72(124-51(4)141)85(156)100(63(42-135)180-111)187-118-96(167)106(80(151)61(40-133)177-118)195-116-92(163)89(160)77(148)58(37-130)175-116)194-114-75(127-54(7)144)88(159)103(66(45-138)183-114)190-121-98(169)108(82(153)68(185-121)48-172-110-71(123-50(3)140)84(155)76(147)57(36-129)174-110)193-113-74(126-53(6)143)86(157)101(64(43-136)182-113)188-119-97(168)107(81(152)62(41-134)178-119)196-117-93(164)90(161)78(149)59(38-131)176-117/h32,34,55-69,71-122,129-139,145,147-170H,8-31,33,35-49H2,1-7H3,(H,123,140)(H,124,141)(H,125,142)(H,126,143)(H,127,144)(H,128,146)/b34-32+/t55-,56+,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-,114-,115+,116+,117+,118-,119-,120-,121-,122-/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]7O[C@H](CO)[C@@H](O)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC