LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601GU06

Formula

C₁₁₅H₂₀₃N₅O₅₇

Exact Mass

Calculate m/z

2566.314

Sum Composition

Hex(6)-HexNAc(3)-NeuGc-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

YSYYKJSEGFSAAY-NVCGHSFNSA-N

InChi (Click to copy)

InChI=1S/C115H203N5O57/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-73(137)119-60(61(134)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)55-158-108-91(151)89(149)99(71(53-129)167-108)172-111-92(152)101(81(141)65(47-123)162-111)173-106-77(117-58(4)132)86(146)97(69(51-127)165-106)170-112-94(154)103(84(144)72(168-112)56-159-105-76(116-57(3)131)85(145)96(68(50-126)164-105)169-110-93(153)102(82(142)66(48-124)161-110)175-109-90(150)88(148)80(140)64(46-122)160-109)174-107-78(118-59(5)133)87(147)98(70(52-128)166-107)171-113-95(155)104(83(143)67(49-125)163-113)177-115(114(156)157)44-62(135)75(120-74(138)54-130)100(176-115)79(139)63(136)45-121/h40,42,60-72,75-113,121-130,134-136,139-155H,6-39,41,43-56H2,1-5H3,(H,116,131)(H,117,132)(H,118,133)(H,119,137)(H,120,138)(H,156,157)/b42-40+/t60-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,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)CO)[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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC