LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galα1-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601CL08

Formula

C₁₀₄H₁₈₂N₄O₄₉

Exact Mass

Calculate m/z

2271.187281

Sum Composition

Hex(5)-HexNAc-NeuAc(2)-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)

SVRLHHUXDJLIHU-VSQQWSTJSA-N

InChi (Click to copy)

InChI=1S/C104H182N4O49/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(124)108-58(59(120)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)54-142-96-83(134)81(132)87(68(52-115)147-96)149-100-86(137)94(157-104(102(140)141)45-61(122)72(106-56(4)118)91(156-104)79(130)67(51-114)154-103(101(138)139)44-60(121)71(105-55(3)117)90(155-103)74(125)62(123)46-109)88(69(53-116)148-100)150-95-73(107-57(5)119)89(76(127)64(48-111)143-95)151-98-84(135)93(78(129)65(49-112)145-98)153-99-85(136)92(77(128)66(50-113)146-99)152-97-82(133)80(131)75(126)63(47-110)144-97/h20-21,40,42,58-69,71-100,109-116,120-123,125-137H,6-19,22-39,41,43-54H2,1-5H3,(H,105,117)(H,106,118)(H,107,119)(H,108,124)(H,138,139)(H,140,141)/b21-20-,42-40+/t58-,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-,103+,104-/m0/s1

SMILES (Click to copy)

[C@](CO[C@@H]1O[C@H](CO)[C@H]([C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)[C@@H](O)[C@@H](CO)O3)[C@@H](O)[C@@H](CO)O2)O)CO)[C@H](O[C@]2(O[C@@]([H])([C@H](O)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C2)C(O)=O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC