LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601ET05

Formula

C₁₀₁H₁₇₇N₅O₄₇

Exact Mass

Calculate m/z

2212.1614

Sum Composition

Hex(3)-HexNAc-NeuAc(3)-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

CZCJWTHCRYQZQL-AOALJZKCSA-N

InChi (Click to copy)

InChI=1S/C101H177N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(123)106-58(59(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-140-93-82(131)81(130)86(69(52-113)144-93)146-94-83(132)90(76(125)64(47-108)141-94)147-92-74(105-57(6)117)80(129)85(68(51-112)143-92)145-95-84(133)91(77(126)65(48-109)142-95)153-101(98(138)139)45-62(121)73(104-56(5)116)89(152-101)79(128)67(50-111)149-100(97(136)137)44-61(120)72(103-55(4)115)88(151-100)78(127)66(49-110)148-99(96(134)135)43-60(119)71(102-54(3)114)87(150-99)75(124)63(122)46-107/h39,41,58-69,71-95,107-113,118-122,124-133H,7-38,40,42-53H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,123)(H,134,135)(H,136,137)(H,138,139)/b41-39+/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-,99+,100+,101-/m0/s1

SMILES (Click to copy)

[C@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@H]([C@@H](CO)O1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]1(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O[C@]2(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@H](O[C@]3(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O)O)(O3)[H])NC(C)=O)O)CO)O)(O2)[H])NC(C)=O)O)O)(O1)[H])NC(C)=O)O)O)CO)O)O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC