LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galα1-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601CL04

Formula

C₁₀₀H₁₇₆N₄O₄₉

Exact Mass

Calculate m/z

2217.140331

Sum Composition

Hex(5)-HexNAc-NeuAc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JLUABCRCWXEYPY-HPGWMRNDSA-N

InChi (Click to copy)

InChI=1S/C100H176N4O49/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-66(120)104-54(55(116)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)50-138-92-79(130)77(128)83(64(48-111)143-92)145-96-82(133)90(153-100(98(136)137)41-57(118)68(102-52(4)114)87(152-100)75(126)63(47-110)150-99(97(134)135)40-56(117)67(101-51(3)113)86(151-99)70(121)58(119)42-105)84(65(49-112)144-96)146-91-69(103-53(5)115)85(72(123)60(44-107)139-91)147-94-80(131)89(74(125)61(45-108)141-94)149-95-81(132)88(73(124)62(46-109)142-95)148-93-78(129)76(127)71(122)59(43-106)140-93/h36,38,54-65,67-96,105-112,116-119,121-133H,6-35,37,39-50H2,1-5H3,(H,101,113)(H,102,114)(H,103,115)(H,104,120)(H,134,135)(H,136,137)/b38-36+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,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-,99+,100-/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]3O[C@@H]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O5)[C@@H](O)[C@@H](CO)O4)[C@@H](O)[C@@H](CO)O3)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC