LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601EP04

Formula

C₉₉H₁₇₅N₅O₄₇

Exact Mass

Calculate m/z

2186.14575

Sum Composition

Hex(4)-HexNAc(3)-NeuGc-Cer 40:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

SMKJAMPXIQSFOD-DDNVKTONSA-N

InChi (Click to copy)

InChI=1S/C99H175N5O47/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-65(119)103-54(55(116)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-136-94-80(130)79(129)86(63(47-111)143-94)147-95-81(131)88(73(123)59(43-107)139-95)148-92-69(101-52(4)114)77(127)84(61(45-109)141-92)145-96-82(132)89(75(125)64(144-96)50-137-91-68(100-51(3)113)76(126)72(122)58(42-106)138-91)149-93-70(102-53(5)115)78(128)85(62(46-110)142-93)146-97-83(133)90(74(124)60(44-108)140-97)151-99(98(134)135)40-56(117)67(104-66(120)48-112)87(150-99)71(121)57(118)41-105/h36,38,54-64,67-97,105-112,116-118,121-133H,6-35,37,39-50H2,1-5H3,(H,100,113)(H,101,114)(H,102,115)(H,103,119)(H,104,120)(H,134,135)/b38-36+/t54-,55+,56-,57+,58+,59+,60+,61+,62+,63+,64+,67+,68+,69+,70+,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-,99-/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](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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC