LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601EZ03

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)

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