LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601FR08

Formula

C₁₁₅H₂₀₁N₅O₅₆

Exact Mass

Calculate m/z

2548.303435

Sum Composition

Hex(6)-HexNAc(3)-NeuAc-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

IJGSUCRASKJNPM-BOAVTZLLSA-N

InChi (Click to copy)

InChI=1S/C115H201N5O56/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(137)120-61(62(134)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-157-108-91(150)89(148)99(72(54-129)166-108)171-111-92(151)101(81(140)66(48-123)161-111)172-106-77(118-59(5)132)86(145)97(70(52-127)164-106)169-112-94(153)103(84(143)73(167-112)56-158-105-76(117-58(4)131)85(144)96(69(51-126)163-105)168-110-93(152)102(82(141)67(49-124)160-110)174-109-90(149)88(147)80(139)65(47-122)159-109)173-107-78(119-60(6)133)87(146)98(71(53-128)165-107)170-113-95(154)104(83(142)68(50-125)162-113)176-115(114(155)156)45-63(135)75(116-57(3)130)100(175-115)79(138)64(136)46-121/h21-22,41,43,61-73,75-113,121-129,134-136,138-154H,7-20,23-40,42,44-56H2,1-6H3,(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,137)(H,155,156)/b22-21-,43-41+/t61-,62+,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,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-,115-/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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC