LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601FK03

Formula

C₁₀₃H₁₈₁N₅O₅₁

Exact Mass

Calculate m/z

2304.17236

Sum Composition

Hex(5)-HexNAc(3)-NeuAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

XKULJBJNKIOWNV-CSNQQQGJSA-N

InChi (Click to copy)

InChI=1S/C103H181N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(125)108-54(55(122)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)49-142-97-80(135)79(134)88(65(48-117)150-97)154-100-83(138)92(74(129)60(43-112)145-100)157-95-69(106-52(5)120)77(132)86(63(46-115)148-95)152-98-81(136)90(72(127)58(41-110)143-98)155-94-68(105-51(4)119)76(131)85(62(45-114)147-94)151-99-82(137)91(73(128)59(42-111)144-99)156-96-70(107-53(6)121)78(133)87(64(47-116)149-96)153-101-84(139)93(75(130)61(44-113)146-101)159-103(102(140)141)39-56(123)67(104-50(3)118)89(158-103)71(126)57(124)40-109/h35,37,54-65,67-101,109-117,122-124,126-139H,7-34,36,38-49H2,1-6H3,(H,104,118)(H,105,119)(H,106,120)(H,107,121)(H,108,125)(H,140,141)/b37-35+/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-,97+,98-,99-,100-,101-,103-/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](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@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@]9(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C9)C(O)=O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC